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PUBCHEM-ZINC06093368

 MMsINC code: MMs03539604
Type: Neutral
Formula: C16H14N4O
SMILES:   o1c2c(cc1-c1ccc(cc1)C(N)=N)cc(cc2)C(N)=N
InChI:   InChI=1/C16H14N4O/c17-15(18)10-3-1-9(2-4-10)14-8-12-7-11(16(19)20)5-6-13(12)21-14/h1-8H,(H3,17,18)(H3,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.9633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.315 g/mol  logS: -6.13115  SlogP: 2.66794  Reactive groups: 0
 
 Topological Properties
  Globularity: 7.59969e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09838  Sterimol/B3: 3.05034
  Sterimol/B4: 5.28305  Sterimol/L: 17.8875 
 
 Surface and Volume Properties
  Accessible surface: 503.63  Positive charged surface: 283.614  Negative charged surface: 214.455  Volume: 268.5
  Hydrophobic surface: 272.197  Hydrophilic surface: 231.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  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


MMs03539605
PUBCHEM-ZINC06093368