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IBS-ZINC00566364

 MMsINC code: MMs01755294
Type: Neutral
Formula: C14H9FN2O2
SMILES:   Fc1ccccc1-c1oc(cc1)\C=C(\C(=O)N)/C#N
InChI:   InChI=1/C14H9FN2O2/c15-12-4-2-1-3-11(12)13-6-5-10(19-13)7-9(8-16)14(17)18/h1-7H,(H2,17,18)/b9-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.3216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.236 g/mol  logS: -4.97151  SlogP: 2.47798  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0385619  Sterimol/B1: 2.12961  Sterimol/B2: 3.98133  Sterimol/B3: 4.09094
  Sterimol/B4: 4.9676  Sterimol/L: 14.4011 
 
 Surface and Volume Properties
  Accessible surface: 462.13  Positive charged surface: 239.462  Negative charged surface: 222.668  Volume: 230
  Hydrophobic surface: 306.023  Hydrophilic surface: 156.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.