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PUBCHEM-ZINC02786480

 MMsINC code: MMs02926125
Type: Neutral
Formula: C18H12FN3O
SMILES:   Fc1ccc(cc1)-c1oc(nn1)-c1nc2c(cc(cc2)C)cc1
InChI:   InChI=1/C18H12FN3O/c1-11-2-8-15-13(10-11)5-9-16(20-15)18-22-21-17(23-18)12-3-6-14(19)7-4-12/h2-10H,1H3

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Potential Energy
Epot(MMFF94)=81.8233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.312 g/mol  logS: -7.36381  SlogP: 4.39932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00204633  Sterimol/B1: 2.10225  Sterimol/B2: 2.51197  Sterimol/B3: 3.60354
  Sterimol/B4: 5.56919  Sterimol/L: 18.0946 
 
 Surface and Volume Properties
  Accessible surface: 550.546  Positive charged surface: 276.319  Negative charged surface: 268.916  Volume: 281
  Hydrophobic surface: 457.807  Hydrophilic surface: 92.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.