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ASINEX-ZINC00192269

 MMsINC code: MMs00089031
Type: Neutral
Formula: C15H16N4O2
SMILES:   Oc1ccccc1\C=N\NC(=O)c1n[nH]c2c1CCCC2
InChI:   InChI=1/C15H16N4O2/c20-13-8-4-1-5-10(13)9-16-19-15(21)14-11-6-2-3-7-12(11)17-18-14/h1,4-5,8-9,20H,2-3,6-7H2,(H,17,18)(H,19,21)/b16-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.6994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.319 g/mol  logS: -2.85397  SlogP: 1.75794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0108174  Sterimol/B1: 2.94092  Sterimol/B2: 2.95049  Sterimol/B3: 3.79654
  Sterimol/B4: 4.73478  Sterimol/L: 17.5075 
 
 Surface and Volume Properties
  Accessible surface: 535.253  Positive charged surface: 375.585  Negative charged surface: 159.669  Volume: 269
  Hydrophobic surface: 361.275  Hydrophilic surface: 173.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.