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CHEMSTAR-ZINC03026508

MMsINC code: MMs01082728

Type: Neutral
Formula: C14H9FN2O
SMILES:   Fc1ccc(cc1)-c1oc(nc1)-c1cccnc1
InChI:   InChI=1/C14H9FN2O/c15-12-5-3-10(4-6-12)13-9-17-14(18-13)11-2-1-7-16-8-11/h1-9H

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=56.0776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.237 g/mol  logS: -4.31709  SlogP: 3.5427  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.46359e-07  Sterimol/B1: 2.09946  Sterimol/B2: 2.10005  Sterimol/B3: 3.80156
  Sterimol/B4: 4.54078  Sterimol/L: 15.4727 
 
 Surface and Volume Properties
  Accessible surface: 451.443  Positive charged surface: 278.757  Negative charged surface: 172.686  Volume: 223.875
  Hydrophobic surface: 409.412  Hydrophilic surface: 42.031
 
 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.