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


NCID-ZINC04983306

 MMsINC code: MMs02423681
Type: Neutral
Formula: C12H19N6O7P
SMILES:   P(OCC1OC(n2c3ncnc(N)c3nc2)C(O)C1O)(OCCN)(O)=O
InChI:   InChI=1/C12H19N6O7P/c13-1-2-23-26(21,22)24-3-6-8(19)9(20)12(25-6)18-5-17-7-10(14)15-4-16-11(7)18/h4-6,8-9,12,19-20H,1-3,13H2,(H,21,22)(H2,14,15,16)/t6-,8+,9+,12+/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)=58.0101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.293 g/mol  logS: -0.7868  SlogP: -2.8547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0691272  Sterimol/B1: 2.46578  Sterimol/B2: 4.53349  Sterimol/B3: 5.03892
  Sterimol/B4: 6.87198  Sterimol/L: 17.0521 
 
 Surface and Volume Properties
  Accessible surface: 624.721  Positive charged surface: 463.902  Negative charged surface: 160.818  Volume: 312
  Hydrophobic surface: 219.944  Hydrophilic surface: 404.777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 11  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02423682
NCID-ZINC04983306