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NCID-ZINC04558956

 MMsINC code: MMs02391367
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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Potential Energy
Epot(MMFF94)=102.984 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: 0.0240944  Sterimol/B1: 2.49613  Sterimol/B2: 2.88905  Sterimol/B3: 4.15859
  Sterimol/B4: 4.30384  Sterimol/L: 14.0351 
 
 Surface and Volume Properties
  Accessible surface: 434.829  Positive charged surface: 263.353  Negative charged surface: 171.476  Volume: 217.125
  Hydrophobic surface: 345.545  Hydrophilic surface: 89.284
 
 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.