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PUBCHEM-ZINC03871790

 MMsINC code: MMs03080717
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)=144.463 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: 0.0136505  Sterimol/B1: 2.12169  Sterimol/B2: 3.09299  Sterimol/B3: 4.481
  Sterimol/B4: 4.8303  Sterimol/L: 14.4537 
 
 Surface and Volume Properties
  Accessible surface: 478.123  Positive charged surface: 268.996  Negative charged surface: 199.121  Volume: 242.5
  Hydrophobic surface: 400.62  Hydrophilic surface: 77.503
 
 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.