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ASINEX-ZINC00290376

 MMsINC code: MMs00110398
Type: Neutral
Formula: C20H16N4O2
SMILES:   o1nc(-c2ccccc2)c(C(=O)N\N=C\c2c3c([nH]c2)cccc3)c1C
InChI:   InChI=1/C20H16N4O2/c1-13-18(19(24-26-13)14-7-3-2-4-8-14)20(25)23-22-12-15-11-21-17-10-6-5-9-16(15)17/h2-12,21H,1H3,(H,23,25)/b22-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.374 g/mol  logS: -5.18297  SlogP: 3.89522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124716  Sterimol/B1: 2.22025  Sterimol/B2: 4.52646  Sterimol/B3: 5.12245
  Sterimol/B4: 10.2742  Sterimol/L: 15.7518 
 
 Surface and Volume Properties
  Accessible surface: 610.038  Positive charged surface: 310.683  Negative charged surface: 294.183  Volume: 326.75
  Hydrophobic surface: 473.954  Hydrophilic surface: 136.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.