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ASINEX-ZINC00820999

 MMsINC code: MMs00181027
Type: Neutral
Formula: C15H12F2N4O
SMILES:   Fc1cc(F)ccc1NC(=O)c1c2n(nc1)C(=CC(=N2)C)C
InChI:   InChI=1/C15H12F2N4O/c1-8-5-9(2)21-14(19-8)11(7-18-21)15(22)20-13-4-3-10(16)6-12(13)17/h3-7H,1-2H3,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.6287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.284 g/mol  logS: -3.77671  SlogP: 3.3804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0175656  Sterimol/B1: 1.98969  Sterimol/B2: 2.36542  Sterimol/B3: 3.01714
  Sterimol/B4: 7.45592  Sterimol/L: 16.0093 
 
 Surface and Volume Properties
  Accessible surface: 518.203  Positive charged surface: 279.723  Negative charged surface: 238.48  Volume: 263.125
  Hydrophobic surface: 455.17  Hydrophilic surface: 63.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.