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PUBCHEM-ZINC05248784

 MMsINC code: MMs03227893
Type: Neutral
Formula: C6H6ClN3O2
SMILES:   Clc1cc([N+](=O)[O-])c(NN)cc1
InChI:   InChI=1/C6H6ClN3O2/c7-4-1-2-5(9-8)6(3-4)10(11)12/h1-3,9H,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.0454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.586 g/mol  logS: -2.61021  SlogP: 1.5338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0190018  Sterimol/B1: 2.29328  Sterimol/B2: 2.49586  Sterimol/B3: 2.5001
  Sterimol/B4: 6.6809  Sterimol/L: 10.9906 
 
 Surface and Volume Properties
  Accessible surface: 341.671  Positive charged surface: 133.525  Negative charged surface: 208.146  Volume: 147.375
  Hydrophobic surface: 184.556  Hydrophilic surface: 157.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.