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ASINEX-ZINC04453415

 MMsINC code: MMs00337410
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.653 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: 0.33601  Sterimol/B1: 4.04707  Sterimol/B2: 5.68407  Sterimol/B3: 6.2114
  Sterimol/B4: 6.47949  Sterimol/L: 12.1322 
 
 Surface and Volume Properties
  Accessible surface: 605.283  Positive charged surface: 405.607  Negative charged surface: 199.676  Volume: 347.375
  Hydrophobic surface: 394.904  Hydrophilic surface: 210.379
 
 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.