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IBS-ZINC02431652

MMsINC code: MMs01862044

Type: Neutral
Formula: C17H13FN2O
SMILES:   Fc1ccc(\N=C\2/c3c4N(CCCc4ccc3)C/2=O)cc1
InChI:   InChI=1/C17H13FN2O/c18-12-6-8-13(9-7-12)19-15-14-5-1-3-11-4-2-10-20(16(11)14)17(15)21/h1,3,5-9H,2,4,10H2/b19-15-

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=87.2069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.302 g/mol  logS: -4.53398  SlogP: 3.23927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471268  Sterimol/B1: 2.47167  Sterimol/B2: 2.77325  Sterimol/B3: 3.50596
  Sterimol/B4: 7.15435  Sterimol/L: 14.2064 
 
 Surface and Volume Properties
  Accessible surface: 486.931  Positive charged surface: 295.076  Negative charged surface: 191.854  Volume: 257
  Hydrophobic surface: 448.331  Hydrophilic surface: 38.6
 
 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.