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PUBCHEM-ZINC06438435

 MMsINC code: MMs03728917
Type: Neutral
Formula: C15H11F2N3O2
SMILES:   Fc1cc(F)ccc1N\N=C\C=C/c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C15H11F2N3O2/c16-12-7-8-14(13(17)10-12)19-18-9-3-5-11-4-1-2-6-15(11)20(21)22/h1-10,19H/b5-3-,18-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.268 g/mol  logS: -4.89292  SlogP: 3.9841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306942  Sterimol/B1: 2.19959  Sterimol/B2: 2.59273  Sterimol/B3: 4.38544
  Sterimol/B4: 6.35673  Sterimol/L: 16.5574 
 
 Surface and Volume Properties
  Accessible surface: 521.478  Positive charged surface: 233.804  Negative charged surface: 287.674  Volume: 261.5
  Hydrophobic surface: 416.398  Hydrophilic surface: 105.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.