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PUBCHEM-ZINC05756851

 MMsINC code: MMs03372291
Type: Neutral
Formula: C6H6ClN3O2
SMILES:   Clc1cc([N+](=O)[O-])ccc1NN
InChI:   InChI=1/C6H6ClN3O2/c7-5-3-4(10(11)12)1-2-6(5)9-8/h1-3,9H,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.7064 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: 0.00478965  Sterimol/B1: 2.12174  Sterimol/B2: 2.17467  Sterimol/B3: 2.48137
  Sterimol/B4: 6.20634  Sterimol/L: 11.2511 
 
 Surface and Volume Properties
  Accessible surface: 341.261  Positive charged surface: 135.961  Negative charged surface: 205.3  Volume: 147.375
  Hydrophobic surface: 174.884  Hydrophilic surface: 166.377
 
 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.