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ENAMINE-ZINC04938938

 MMsINC code: MMs01567848
Type: Neutral
Formula: C16H15N3O
SMILES:   O=C(NCc1ccc(cc1)C)c1nc2n(c1)C=CC=C2
InChI:   InChI=1/C16H15N3O/c1-12-5-7-13(8-6-12)10-17-16(20)14-11-19-9-3-2-4-15(19)18-14/h2-9,11H,10H2,1H3,(H,17,20)

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Potential Energy
Epot(MMFF94)=46.4433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.316 g/mol  logS: -3.15659  SlogP: 2.88542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420592  Sterimol/B1: 2.92021  Sterimol/B2: 3.61721  Sterimol/B3: 3.61836
  Sterimol/B4: 6.32906  Sterimol/L: 17.2959 
 
 Surface and Volume Properties
  Accessible surface: 533.244  Positive charged surface: 305.601  Negative charged surface: 227.644  Volume: 265.375
  Hydrophobic surface: 446.799  Hydrophilic surface: 86.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.