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KEYORGANICS-ZINC01386048

 MMsINC code: MMs02096371
Type: Neutral
Formula: C16H10FN3O
SMILES:   Fc1ccc(cc1)-c1onc2c1cc(cc2)-c1n[nH]cc1
InChI:   InChI=1/C16H10FN3O/c17-12-4-1-10(2-5-12)16-13-9-11(14-7-8-18-19-14)3-6-15(13)20-21-16/h1-9H,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.7632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.274 g/mol  logS: -5.39929  SlogP: 4.024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325613  Sterimol/B1: 2.13812  Sterimol/B2: 3.80485  Sterimol/B3: 4.10152
  Sterimol/B4: 6.14432  Sterimol/L: 14.5106 
 
 Surface and Volume Properties
  Accessible surface: 487.495  Positive charged surface: 232.469  Negative charged surface: 250.313  Volume: 250.375
  Hydrophobic surface: 356.813  Hydrophilic surface: 130.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.