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ASINEX-ZINC00186442

 MMsINC code: MMs00087644
Type: Neutral
Formula: C15H16N4O2
SMILES:   Oc1cc(ccc1)\C=N\NC(=O)c1n[nH]c2c1CCCC2
InChI:   InChI=1/C15H16N4O2/c20-11-5-3-4-10(8-11)9-16-19-15(21)14-12-6-1-2-7-13(12)17-18-14/h3-5,8-9,20H,1-2,6-7H2,(H,17,18)(H,19,21)/b16-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.4629 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: 0.0100648  Sterimol/B1: 2.56245  Sterimol/B2: 2.84825  Sterimol/B3: 3.06388
  Sterimol/B4: 6.22996  Sterimol/L: 17.8873 
 
 Surface and Volume Properties
  Accessible surface: 534.281  Positive charged surface: 369.754  Negative charged surface: 164.527  Volume: 269.25
  Hydrophobic surface: 341.148  Hydrophilic surface: 193.133
 
 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.