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CHEMBRIDGE-ZINC04974080

 MMsINC code: MMs00816266
Type: Neutral
Formula: C12H6ClN5O5
SMILES:   Clc1ccc(Nc2c3nonc3c([N+](=O)[O-])cc2)cc1[N+](=O)[O-]
InChI:   InChI=1/C12H6ClN5O5/c13-7-2-1-6(5-10(7)18(21)22)14-8-3-4-9(17(19)20)12-11(8)15-23-16-12/h1-5,14H

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Potential Energy
Epot(MMFF94)=146.33 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.663 g/mol  logS: -5.7746  SlogP: 3.4362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530235  Sterimol/B1: 2.26978  Sterimol/B2: 2.66121  Sterimol/B3: 3.89929
  Sterimol/B4: 6.36687  Sterimol/L: 14.9154 
 
 Surface and Volume Properties
  Accessible surface: 482.068  Positive charged surface: 168.538  Negative charged surface: 313.53  Volume: 246.625
  Hydrophobic surface: 224.584  Hydrophilic surface: 257.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.