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PUBCHEM-ZINC00390174

 MMsINC code: MMs02671592
Type: Neutral
Formula: C14H9FN2O
SMILES:   Fc1ccc(cc1)C(=O)c1n2c(nc1)C=CC=C2
InChI:   InChI=1/C14H9FN2O/c15-11-6-4-10(5-7-11)14(18)12-9-16-13-3-1-2-8-17(12)13/h1-9H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.4615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.237 g/mol  logS: -3.13643  SlogP: 2.7507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0157457  Sterimol/B1: 2.55268  Sterimol/B2: 2.57115  Sterimol/B3: 3.73546
  Sterimol/B4: 3.90295  Sterimol/L: 14.5601 
 
 Surface and Volume Properties
  Accessible surface: 429.546  Positive charged surface: 212.501  Negative charged surface: 217.045  Volume: 217.375
  Hydrophobic surface: 374.786  Hydrophilic surface: 54.76
 
 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.