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TOSLAB-ZINC05244596

 MMsINC code: MMs03949664
Type: Neutral
Formula: C17H15N3O
SMILES:   Oc1ccccc1-c1nc(nn1C)\C=C\c1ccccc1
InChI:   InChI=1/C17H15N3O/c1-20-17(14-9-5-6-10-15(14)21)18-16(19-20)12-11-13-7-3-2-4-8-13/h2-12,21H,1H3/b12-11+

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Potential Energy
Epot(MMFF94)=72.7305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.327 g/mol  logS: -4.2802  SlogP: 3.7173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0204333  Sterimol/B1: 2.23358  Sterimol/B2: 2.66596  Sterimol/B3: 3.49749
  Sterimol/B4: 6.87843  Sterimol/L: 17.6192 
 
 Surface and Volume Properties
  Accessible surface: 540.414  Positive charged surface: 320.016  Negative charged surface: 220.398  Volume: 276.75
  Hydrophobic surface: 466.587  Hydrophilic surface: 73.827
 
 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.