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ASINEX-ZINC00265075

 MMsINC code: MMs00102760
Type: Neutral
Formula: C15H11FN2O
SMILES:   Fc1cc(ccc1)-c1[nH]nc(c1)-c1ccccc1O
InChI:   InChI=1/C15H11FN2O/c16-11-5-3-4-10(8-11)13-9-14(18-17-13)12-6-1-2-7-15(12)19/h1-9,19H,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.264 g/mol  logS: -4.54431  SlogP: 3.5884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00160059  Sterimol/B1: 2.14914  Sterimol/B2: 2.17588  Sterimol/B3: 2.61366
  Sterimol/B4: 5.84246  Sterimol/L: 15.3554 
 
 Surface and Volume Properties
  Accessible surface: 466.079  Positive charged surface: 237.104  Negative charged surface: 228.975  Volume: 235.375
  Hydrophobic surface: 368.65  Hydrophilic surface: 97.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.