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PUBCHEM-ZINC00414078

 MMsINC code: MMs02678908
Type: Neutral
Formula: C15H9FN6O
SMILES:   Fc1ccc(cc1)-c1oc(nn1)-c1ccccc1-n1nnnc1
InChI:   InChI=1/C15H9FN6O/c16-11-7-5-10(6-8-11)14-18-19-15(23-14)12-3-1-2-4-13(12)22-9-17-20-21-22/h1-9H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.3957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.276 g/mol  logS: -6.001  SlogP: 2.5184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421483  Sterimol/B1: 2.52895  Sterimol/B2: 2.84952  Sterimol/B3: 3.57227
  Sterimol/B4: 7.9424  Sterimol/L: 15.4845 
 
 Surface and Volume Properties
  Accessible surface: 511.347  Positive charged surface: 228.063  Negative charged surface: 250.499  Volume: 260.5
  Hydrophobic surface: 429.589  Hydrophilic surface: 81.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.