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PUBCHEM-ZINC05279216

 MMsINC code: MMs03230977
Type: Neutral
Formula: C13H13N3
SMILES:   N(/Nc1ccccc1)=C\c1ccccc1N
InChI:   InChI=1/C13H13N3/c14-13-9-5-4-6-11(13)10-15-16-12-7-2-1-3-8-12/h1-10,16H,14H2/b15-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.268 g/mol  logS: -2.72779  SlogP: 2.7148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000706037  Sterimol/B1: 2.12634  Sterimol/B2: 2.23422  Sterimol/B3: 3.22489
  Sterimol/B4: 4.76381  Sterimol/L: 14.5305 
 
 Surface and Volume Properties
  Accessible surface: 443.59  Positive charged surface: 263.021  Negative charged surface: 180.568  Volume: 218.625
  Hydrophobic surface: 368.442  Hydrophilic surface: 75.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.