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KEYORGANICS-ZINC01399136

 MMsINC code: MMs02105226
Type: Neutral
Formula: C9H6ClN7O
SMILES:   Clc1nnc(-n2ncc(-n3ncnc3)c2O)cc1
InChI:   InChI=1/C9H6ClN7O/c10-7-1-2-8(15-14-7)17-9(18)6(3-12-17)16-5-11-4-13-16/h1-5,18H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.7168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.648 g/mol  logS: -1.89596  SlogP: 0.602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00776207  Sterimol/B1: 2.11602  Sterimol/B2: 2.62958  Sterimol/B3: 3.18259
  Sterimol/B4: 4.49426  Sterimol/L: 15.0279 
 
 Surface and Volume Properties
  Accessible surface: 440.1  Positive charged surface: 226.192  Negative charged surface: 213.908  Volume: 211
  Hydrophobic surface: 267.183  Hydrophilic surface: 172.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.