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ASINEX-ZINC02270694

 MMsINC code: MMs00266932
Type: Neutral
Formula: C16H14F3N5O3
SMILES:   FC(F)(F)C(=O)Nc1cc2nc3NC(=O)N(CCCC)C(=O)c3nc2cc1
InChI:   InChI=1/C16H14F3N5O3/c1-2-3-6-24-13(25)11-12(23-15(24)27)22-10-7-8(4-5-9(10)21-11)20-14(26)16(17,18)19/h4-5,7H,2-3,6H2,1H3,(H,20,26)(H,22,23,27)

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Potential Energy
Epot(MMFF94)=91.446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.314 g/mol  logS: -3.92457  SlogP: 3.3383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359477  Sterimol/B1: 2.08314  Sterimol/B2: 4.38219  Sterimol/B3: 4.66959
  Sterimol/B4: 4.7014  Sterimol/L: 19.3982 
 
 Surface and Volume Properties
  Accessible surface: 587.105  Positive charged surface: 307.733  Negative charged surface: 279.373  Volume: 306.25
  Hydrophobic surface: 252.564  Hydrophilic surface: 334.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.