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NCID-ZINC00333789

 MMsINC code: MMs02214129
Type: Neutral
Formula: C6H6ClN3O2
SMILES:   Clc1ccc([N+](=O)[O-])cc1NN
InChI:   InChI=1/C6H6ClN3O2/c7-5-2-1-4(10(11)12)3-6(5)9-8/h1-3,9H,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.7971 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: 0.00613539  Sterimol/B1: 2.10771  Sterimol/B2: 2.17993  Sterimol/B3: 4.17663
  Sterimol/B4: 5.38476  Sterimol/L: 10.3747 
 
 Surface and Volume Properties
  Accessible surface: 342.574  Positive charged surface: 136.411  Negative charged surface: 206.163  Volume: 149.125
  Hydrophobic surface: 174.764  Hydrophilic surface: 167.81
 
 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.