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IBS-ZINC02242139

 MMsINC code: MMs01813723
Type: Neutral
Formula: C17H13N3O
SMILES:   Oc1ccccc1-c1n-2c(nn1)C=C(c1c-2cccc1)C
InChI:   InChI=1/C17H13N3O/c1-11-10-16-18-19-17(13-7-3-5-9-15(13)21)20(16)14-8-4-2-6-12(11)14/h2-10,21H,1H3

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Potential Energy
Epot(MMFF94)=82.2631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.311 g/mol  logS: -4.78896  SlogP: 3.5138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106541  Sterimol/B1: 3.75639  Sterimol/B2: 4.04674  Sterimol/B3: 4.67742
  Sterimol/B4: 5.72924  Sterimol/L: 13.6556 
 
 Surface and Volume Properties
  Accessible surface: 475.264  Positive charged surface: 249.136  Negative charged surface: 226.128  Volume: 264.25
  Hydrophobic surface: 387.964  Hydrophilic surface: 87.3
 
 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.