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NCID-ZINC01659624

 MMsINC code: MMs02297217
Type: Neutral
Formula: C17H15N3O
SMILES:   Oc1ccccc1\C=N\c1n(nc(c1)C)-c1ccccc1
InChI:   InChI=1/C17H15N3O/c1-13-11-17(18-12-14-7-5-6-10-16(14)21)20(19-13)15-8-3-2-4-9-15/h2-12,21H,1H3/b18-12+

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Potential Energy
Epot(MMFF94)=100.56 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.327 g/mol  logS: -3.72623  SlogP: 3.63692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0261012  Sterimol/B1: 2.24697  Sterimol/B2: 2.6422  Sterimol/B3: 2.87641
  Sterimol/B4: 10.1529  Sterimol/L: 13.6006 
 
 Surface and Volume Properties
  Accessible surface: 518.815  Positive charged surface: 293.193  Negative charged surface: 225.623  Volume: 275.375
  Hydrophobic surface: 470.791  Hydrophilic surface: 48.024
 
 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.