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CHEMBRIDGE-ZINC00614334

 MMsINC code: MMs00634006
Type: Neutral
Formula: C10H8ClN3O2
SMILES:   Clc1cn(nc1)Cc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C10H8ClN3O2/c11-9-5-12-13(7-9)6-8-1-3-10(4-2-8)14(15)16/h1-5,7H,6H2

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Potential Energy
Epot(MMFF94)=58.7211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.646 g/mol  logS: -3.00735  SlogP: 2.7594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139087  Sterimol/B1: 2.69826  Sterimol/B2: 2.82333  Sterimol/B3: 4.63789
  Sterimol/B4: 4.76145  Sterimol/L: 13.9002 
 
 Surface and Volume Properties
  Accessible surface: 429.192  Positive charged surface: 191.814  Negative charged surface: 237.378  Volume: 201.25
  Hydrophobic surface: 310.487  Hydrophilic surface: 118.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.