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CHEMBRIDGE-ZINC04362017

 MMsINC code: MMs00768736
Type: Neutral
Formula: C12H7FN4O3
SMILES:   Fc1cc(Nc2c3nonc3c([N+](=O)[O-])cc2)ccc1
InChI:   InChI=1/C12H7FN4O3/c13-7-2-1-3-8(6-7)14-9-4-5-10(17(18)19)12-11(9)15-20-16-12/h1-6,14H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.211 g/mol  logS: -4.54506  SlogP: 3.0137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417384  Sterimol/B1: 2.13058  Sterimol/B2: 3.18131  Sterimol/B3: 3.58029
  Sterimol/B4: 5.87007  Sterimol/L: 13.839 
 
 Surface and Volume Properties
  Accessible surface: 437.818  Positive charged surface: 194.061  Negative charged surface: 243.756  Volume: 216.125
  Hydrophobic surface: 249.571  Hydrophilic surface: 188.247
 
 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.