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IBS-ZINC04812673

 MMsINC code: MMs01896232
Type: Neutral
Formula: C12H7ClN4O4
SMILES:   Clc1cc(Nc2ccc(O)cc2)c([N+](=O)[O-])c2nonc12
InChI:   InChI=1/C12H7ClN4O4/c13-8-5-9(14-6-1-3-7(18)4-2-6)12(17(19)20)11-10(8)15-21-16-11/h1-5,14,18H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.09 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.665 g/mol  logS: -4.62242  SlogP: 3.2336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530154  Sterimol/B1: 2.68146  Sterimol/B2: 3.69423  Sterimol/B3: 5.08167
  Sterimol/B4: 5.43672  Sterimol/L: 14.02 
 
 Surface and Volume Properties
  Accessible surface: 469.557  Positive charged surface: 184.36  Negative charged surface: 285.197  Volume: 237
  Hydrophobic surface: 236.753  Hydrophilic surface: 232.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.