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ASINEX-ZINC04453414

 MMsINC code: MMs00337409
Type: Neutral
Formula: C21H18N4O3
SMILES:   O1c2n[nH]c(c2C(C(C#N)=C1N)c1cc(OC)cc(OC)c1)-c1ccccc1
InChI:   InChI=1/C21H18N4O3/c1-26-14-8-13(9-15(10-14)27-2)17-16(11-22)20(23)28-21-18(17)19(24-25-21)12-6-4-3-5-7-12/h3-10,17H,23H2,1-2H3,(H,24,25)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=101.168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.4 g/mol  logS: -5.53069  SlogP: 3.31208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.34448  Sterimol/B1: 3.97377  Sterimol/B2: 5.86162  Sterimol/B3: 6.20361
  Sterimol/B4: 6.52387  Sterimol/L: 12.1279 
 
 Surface and Volume Properties
  Accessible surface: 606.985  Positive charged surface: 402.262  Negative charged surface: 204.723  Volume: 348.875
  Hydrophobic surface: 395.194  Hydrophilic surface: 211.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.