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PUBCHEM-ZINC06423918

 MMsINC code: MMs03723635
Type: Neutral
Formula: C18H15N3
SMILES:   [nH]1nc(cc1\N=C\C=C\c1ccccc1)-c1ccccc1
InChI:   InChI=1/C18H15N3/c1-3-8-15(9-4-1)10-7-13-19-18-14-17(20-21-18)16-11-5-2-6-12-16/h1-14H,(H,20,21)/b10-7+,19-13+

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Potential Energy
Epot(MMFF94)=72.0291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.339 g/mol  logS: -4.95792  SlogP: 4.4924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.013656  Sterimol/B1: 2.77504  Sterimol/B2: 2.9844  Sterimol/B3: 3.34692
  Sterimol/B4: 4.31109  Sterimol/L: 19.8354 
 
 Surface and Volume Properties
  Accessible surface: 563.028  Positive charged surface: 296.031  Negative charged surface: 266.997  Volume: 281.25
  Hydrophobic surface: 480.835  Hydrophilic surface: 82.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.