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NCID-ZINC01711047

 MMsINC code: MMs02338187
Type: Neutral
Formula: C12H7ClN2O5
SMILES:   Clc1cc([N+](=O)[O-])ccc1Oc1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C12H7ClN2O5/c13-11-7-9(15(18)19)4-5-12(11)20-10-3-1-2-8(6-10)14(16)17/h1-7H

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Potential Energy
Epot(MMFF94)=89.5153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.65 g/mol  logS: -5.48234  SlogP: 3.9487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106329  Sterimol/B1: 2.22644  Sterimol/B2: 3.56668  Sterimol/B3: 5.05626
  Sterimol/B4: 5.54828  Sterimol/L: 13.7799 
 
 Surface and Volume Properties
  Accessible surface: 465.13  Positive charged surface: 142.737  Negative charged surface: 322.393  Volume: 228.625
  Hydrophobic surface: 298.709  Hydrophilic surface: 166.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.