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IBS-ZINC03882688

 MMsINC code: MMs01871868
Type: Neutral
Formula: C13H7ClN4O3
SMILES:   Clc1ccc(cc1[N+](=O)[O-])-c1nc(on1)-c1cccnc1
InChI:   InChI=1/C13H7ClN4O3/c14-10-4-3-8(6-11(10)18(19)20)12-16-13(21-17-12)9-2-1-5-15-7-9/h1-7H

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Potential Energy
Epot(MMFF94)=92.8497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.677 g/mol  logS: -6.30395  SlogP: 3.3602  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.41451e-07  Sterimol/B1: 2.09884  Sterimol/B2: 2.10036  Sterimol/B3: 3.70948
  Sterimol/B4: 5.09423  Sterimol/L: 16.5298 
 
 Surface and Volume Properties
  Accessible surface: 485.811  Positive charged surface: 222.021  Negative charged surface: 263.79  Volume: 245.625
  Hydrophobic surface: 351.309  Hydrophilic surface: 134.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.