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ASINEX-ZINC04169460

MMsINC code: MMs00314308

Type: Neutral
Formula: C17H16FN5O
SMILES:   Fc1ccccc1NC(=O)C(Cc1ccc(cc1)C)c1[nH]nnn1
InChI:   InChI=1/C17H16FN5O/c1-11-6-8-12(9-7-11)10-13(16-20-22-23-21-16)17(24)19-15-5-3-2-4-14(15)18/h2-9,13H,10H2,1H3,(H,19,24)(H,20,21,22,23)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=76.4714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.347 g/mol  logS: -3.67157  SlogP: 2.61219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042511  Sterimol/B1: 2.47498  Sterimol/B2: 3.73329  Sterimol/B3: 3.80061
  Sterimol/B4: 5.4301  Sterimol/L: 17.5098 
 
 Surface and Volume Properties
  Accessible surface: 556.914  Positive charged surface: 278.064  Negative charged surface: 249.3  Volume: 299
  Hydrophobic surface: 460.243  Hydrophilic surface: 96.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00314309
ASINEX-ZINC04169460