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CHEMBRIDGE-ZINC00466963

 MMsINC code: MMs00625132
Type: Neutral
Formula: C13H7ClN4O3
SMILES:   Clc1cc([N+](=O)[O-])c(cc1)-c1onc(n1)-c1cccnc1
InChI:   InChI=1/C13H7ClN4O3/c14-9-3-4-10(11(6-9)18(19)20)13-16-12(17-21-13)8-2-1-5-15-7-8/h1-7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.0125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.677 g/mol  logS: -6.30395  SlogP: 3.3602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0355512  Sterimol/B1: 2.82279  Sterimol/B2: 3.18924  Sterimol/B3: 4.49896
  Sterimol/B4: 4.5444  Sterimol/L: 16.4206 
 
 Surface and Volume Properties
  Accessible surface: 483.859  Positive charged surface: 218.302  Negative charged surface: 265.557  Volume: 244.5
  Hydrophobic surface: 363.168  Hydrophilic surface: 120.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.