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CHEMBRIDGE-ZINC04093890

 MMsINC code: MMs00761488
Type: Neutral
Formula: C12H7ClN4O3
SMILES:   Clc1ccc(Nc2c3nonc3ccc2[N+](=O)[O-])cc1
InChI:   InChI=1/C12H7ClN4O3/c13-7-1-3-8(4-2-7)14-12-10(17(18)19)6-5-9-11(12)16-20-15-9/h1-6,14H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.666 g/mol  logS: -4.98437  SlogP: 3.528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18311  Sterimol/B1: 2.55138  Sterimol/B2: 4.52303  Sterimol/B3: 5.28837
  Sterimol/B4: 5.61578  Sterimol/L: 13.2014 
 
 Surface and Volume Properties
  Accessible surface: 450.878  Positive charged surface: 174.669  Negative charged surface: 276.21  Volume: 229.375
  Hydrophobic surface: 275.449  Hydrophilic surface: 175.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.