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ASINEX-ZINC04697396

 MMsINC code: MMs00360918
Type: Neutral
Formula: C15H12N4O2
SMILES:   Oc1ccc2c(cccc2)c1\C=N\NC(=O)c1[nH]ncc1
InChI:   InChI=1/C15H12N4O2/c20-14-6-5-10-3-1-2-4-11(10)12(14)9-17-19-15(21)13-7-8-16-18-13/h1-9,20H,(H,16,18)(H,19,21)/b17-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.1692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.287 g/mol  logS: -3.64304  SlogP: 2.0324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00124151  Sterimol/B1: 2.11281  Sterimol/B2: 2.20257  Sterimol/B3: 3.23335
  Sterimol/B4: 6.78144  Sterimol/L: 16.9254 
 
 Surface and Volume Properties
  Accessible surface: 503.511  Positive charged surface: 288.241  Negative charged surface: 204.199  Volume: 257
  Hydrophobic surface: 341.759  Hydrophilic surface: 161.752
 
 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.