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ASINEX-ZINC04747958

 MMsINC code: MMs00369171
Type: Neutral
Formula: C18H15FN4O
SMILES:   Fc1ccc(cc1)/C(=N\NC=1NC(=O)C=C(N=1)c1ccccc1)/C
InChI:   InChI=1/C18H15FN4O/c1-12(13-7-9-15(19)10-8-13)22-23-18-20-16(11-17(24)21-18)14-5-3-2-4-6-14/h2-11H,1H3,(H2,20,21,23,24)/b22-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.2982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.343 g/mol  logS: -5.1828  SlogP: 2.6662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00284888  Sterimol/B1: 2.10196  Sterimol/B2: 2.51199  Sterimol/B3: 3.66984
  Sterimol/B4: 7.782  Sterimol/L: 16.0283 
 
 Surface and Volume Properties
  Accessible surface: 568.411  Positive charged surface: 287.22  Negative charged surface: 281.191  Volume: 300
  Hydrophobic surface: 451.012  Hydrophilic surface: 117.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.