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ASINEX-ZINC00316195

 MMsINC code: MMs00117122
Type: Neutral
Formula: C15H12FN3
SMILES:   Fc1ccc(Nc2nnc(c3c2cccc3)C)cc1
InChI:   InChI=1/C15H12FN3/c1-10-13-4-2-3-5-14(13)15(19-18-10)17-12-8-6-11(16)7-9-12/h2-9H,1H3,(H,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.6645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.28 g/mol  logS: -4.53739  SlogP: 3.82092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0279846  Sterimol/B1: 2.30684  Sterimol/B2: 2.3136  Sterimol/B3: 3.1571
  Sterimol/B4: 7.62483  Sterimol/L: 14.12 
 
 Surface and Volume Properties
  Accessible surface: 463.6  Positive charged surface: 235.292  Negative charged surface: 218.318  Volume: 236.5
  Hydrophobic surface: 420.154  Hydrophilic surface: 43.446
 
 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.