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PUBCHEM-ZINC01845285

 MMsINC code: MMs02823709
Type: Neutral
Formula: C16H14N4O
SMILES:   O=C1NN=C(c2c1cccc2)CN\N=C\c1ccccc1
InChI:   InChI=1/C16H14N4O/c21-16-14-9-5-4-8-13(14)15(19-20-16)11-18-17-10-12-6-2-1-3-7-12/h1-10,18H,11H2,(H,20,21)/b17-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.315 g/mol  logS: -3.78396  SlogP: 1.7578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0022471  Sterimol/B1: 2.37284  Sterimol/B2: 2.37726  Sterimol/B3: 4.03124
  Sterimol/B4: 5.5632  Sterimol/L: 17.4113 
 
 Surface and Volume Properties
  Accessible surface: 533.717  Positive charged surface: 318.214  Negative charged surface: 215.503  Volume: 268.5
  Hydrophobic surface: 394.021  Hydrophilic surface: 139.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.