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PUBCHEM-ZINC05520115

 MMsINC code: MMs03295864
Type: Neutral
Formula: C19H13F2N3
SMILES:   Fc1ccc(cc1)C(n1nnc2c1cccc2)c1ccc(F)cc1
InChI:   InChI=1/C19H13F2N3/c20-15-9-5-13(6-10-15)19(14-7-11-16(21)12-8-14)24-18-4-2-1-3-17(18)22-23-24/h1-12,19H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.6511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.33 g/mol  logS: -5.17643  SlogP: 4.4427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.276128  Sterimol/B1: 3.9016  Sterimol/B2: 4.02706  Sterimol/B3: 6.0773
  Sterimol/B4: 6.09749  Sterimol/L: 12.4287 
 
 Surface and Volume Properties
  Accessible surface: 538.425  Positive charged surface: 242.158  Negative charged surface: 296.267  Volume: 291.25
  Hydrophobic surface: 496.355  Hydrophilic surface: 42.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.