logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


NCID-ZINC04973235

 MMsINC code: MMs02422152
Type: Neutral
Formula: C16H24Cl2N7O4P
SMILES:   ClCCN(P1(OC2C(N1)C(OC2n1c2ncnc(N(C)C)c2nc1)CO)=O)CCCl
InChI:   InChI=1/C16H24Cl2N7O4P/c1-23(2)14-12-15(20-8-19-14)25(9-21-12)16-13-11(10(7-26)28-16)22-30(27,29-13)24(5-3-17)6-4-18/h8-11,13,16,26H,3-7H2,1-2H3,(H,22,27)/t10-,11+,13-,16+,30+/m0/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=119.031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.293 g/mol  logS: -2.49013  SlogP: 0.052  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.190815  Sterimol/B1: 5.07422  Sterimol/B2: 5.53679  Sterimol/B3: 6.40996
  Sterimol/B4: 8.03675  Sterimol/L: 13.5903 
 
 Surface and Volume Properties
  Accessible surface: 685.596  Positive charged surface: 450.804  Negative charged surface: 234.791  Volume: 394.375
  Hydrophobic surface: 352.511  Hydrophilic surface: 333.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.