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PUBCHEM-ZINC06474848

 MMsINC code: MMs03754754
Type: Neutral
Formula: C21H18N4O2
SMILES:   Oc1ccc(N=Nc2ccccc2)cc1\C=N\NC(=O)Cc1ccccc1
InChI:   InChI=1/C21H18N4O2/c26-20-12-11-19(24-23-18-9-5-2-6-10-18)14-17(20)15-22-25-21(27)13-16-7-3-1-4-8-16/h1-12,14-15,26H,13H2,(H,25,27)/b22-15+,24-23+

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Potential Energy
Epot(MMFF94)=117.382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.401 g/mol  logS: -5.13047  SlogP: 4.50037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0157682  Sterimol/B1: 3.6145  Sterimol/B2: 3.656  Sterimol/B3: 4.07093
  Sterimol/B4: 5.10779  Sterimol/L: 22.8703 
 
 Surface and Volume Properties
  Accessible surface: 669.754  Positive charged surface: 396.191  Negative charged surface: 273.564  Volume: 349.25
  Hydrophobic surface: 563.917  Hydrophilic surface: 105.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.