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PUBCHEM-ZINC06251730

 MMsINC code: MMs03639159
Type: Neutral
Formula: C13H10ClN3O2
SMILES:   Clc1ccccc1\C=N\Nc1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C13H10ClN3O2/c14-13-7-2-1-4-10(13)9-15-16-11-5-3-6-12(8-11)17(18)19/h1-9,16H/b15-9+

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Potential Energy
Epot(MMFF94)=92.16 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.695 g/mol  logS: -4.53143  SlogP: 3.6942  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.71246e-07  Sterimol/B1: 2.09756  Sterimol/B2: 2.10177  Sterimol/B3: 3.18455
  Sterimol/B4: 5.06115  Sterimol/L: 16.2946 
 
 Surface and Volume Properties
  Accessible surface: 480.954  Positive charged surface: 211.472  Negative charged surface: 269.483  Volume: 240
  Hydrophobic surface: 356.922  Hydrophilic surface: 124.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.