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


NCID-ZINC05049548

 MMsINC code: MMs02433300
Type: Ionized
Formula: C12H15FN5O4-
SMILES:   Fc1nc(N(C)C)c2ncn(c2n1)C1OC(CO)C(O)C1[O-]
InChI:   InChI=1/C12H15FN5O4/c1-17(2)9-6-10(16-12(13)15-9)18(4-14-6)11-8(21)7(20)5(3-19)22-11/h4-5,7-8,11,19-20H,3H2,1-2H3/q-1/t5-,7+,8+,11+/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)=57.6945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.281 g/mol  logS: -2.13745  SlogP: -0.8234  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.071004  Sterimol/B1: 3.45852  Sterimol/B2: 4.12686  Sterimol/B3: 4.15734
  Sterimol/B4: 4.91045  Sterimol/L: 15.2421 
 
 Surface and Volume Properties
  Accessible surface: 510.699  Positive charged surface: 369.577  Negative charged surface: 141.122  Volume: 262.375
  Hydrophobic surface: 335.218  Hydrophilic surface: 175.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 1  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs02433299
NCID-ZINC05049548