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ASINEX-ZINC04714450

 MMsINC code: MMs00364062
Type: Neutral
Formula: C22H19N5O
SMILES:   Oc1n(nc(C)c1\C=C(/C#N)\c1[nH]c2c(n1)cccc2)-c1cc(C)c(cc1)C
InChI:   InChI=1/C22H19N5O/c1-13-8-9-17(10-14(13)2)27-22(28)18(15(3)26-27)11-16(12-23)21-24-19-6-4-5-7-20(19)25-21/h4-11,28H,1-3H3,(H,24,25)/b16-11+

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Potential Energy
Epot(MMFF94)=118.011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.428 g/mol  logS: -5.63509  SlogP: 4.44364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396349  Sterimol/B1: 2.28154  Sterimol/B2: 2.90581  Sterimol/B3: 4.28344
  Sterimol/B4: 7.61175  Sterimol/L: 19.8695 
 
 Surface and Volume Properties
  Accessible surface: 665.07  Positive charged surface: 372.855  Negative charged surface: 292.216  Volume: 360.125
  Hydrophobic surface: 536.344  Hydrophilic surface: 128.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.