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PUBCHEM-ZINC03871791

 MMsINC code: MMs03080718
Type: Neutral
Formula: C14H16N4
SMILES:   n1ncc2c(cccc2)c1N\N=C(/C=C(C)C)\C
InChI:   InChI=1/C14H16N4/c1-10(2)8-11(3)16-18-14-13-7-5-4-6-12(13)9-15-17-14/h4-9H,1-3H3,(H,17,18)/b16-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.31 g/mol  logS: -3.62602  SlogP: 3.3838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.012369  Sterimol/B1: 2.17117  Sterimol/B2: 2.99525  Sterimol/B3: 3.26945
  Sterimol/B4: 6.20977  Sterimol/L: 15.2243 
 
 Surface and Volume Properties
  Accessible surface: 474.774  Positive charged surface: 286.321  Negative charged surface: 179.137  Volume: 246.25
  Hydrophobic surface: 419.367  Hydrophilic surface: 55.407
 
 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.