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IBS-ZINC00229694

 MMsINC code: MMs01733143
Type: Neutral
Formula: C18H16N4O2
SMILES:   Oc1cc(ccc1)\C=N\NC(=O)c1[nH]nc(-c2ccccc2)c1C
InChI:   InChI=1/C18H16N4O2/c1-12-16(14-7-3-2-4-8-14)20-21-17(12)18(24)22-19-11-13-6-5-9-15(23)10-13/h2-11,23H,1H3,(H,20,21)(H,22,24)/b19-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.9381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.352 g/mol  logS: -4.32081  SlogP: 2.85462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00800623  Sterimol/B1: 2.3837  Sterimol/B2: 2.39551  Sterimol/B3: 2.95133
  Sterimol/B4: 5.57014  Sterimol/L: 20.3208 
 
 Surface and Volume Properties
  Accessible surface: 589.197  Positive charged surface: 339.016  Negative charged surface: 250.181  Volume: 305
  Hydrophobic surface: 408.433  Hydrophilic surface: 180.764
 
 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.