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PUBCHEM-ZINC05765224

 MMsINC code: MMs03378776
Type: Neutral
Formula: C13H14N4
SMILES:   n1nc(cc(C)c1N\N=C\c1ccccc1)C
InChI:   InChI=1/C13H14N4/c1-10-8-11(2)15-17-13(10)16-14-9-12-6-4-3-5-7-12/h3-9H,1-2H3,(H,16,17)/b14-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.1418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.283 g/mol  logS: -2.52671  SlogP: 2.53944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00650726  Sterimol/B1: 1.969  Sterimol/B2: 2.51166  Sterimol/B3: 2.51951
  Sterimol/B4: 6.93739  Sterimol/L: 15.4547 
 
 Surface and Volume Properties
  Accessible surface: 480.504  Positive charged surface: 285.536  Negative charged surface: 194.968  Volume: 233
  Hydrophobic surface: 403.389  Hydrophilic surface: 77.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.