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PUBCHEM-ZINC01567635

 MMsINC code: MMs02814729
Type: Neutral
Formula: C16H15N3O
SMILES:   O=C(c1n2c(nc1N(C)C)C=CC=C2)c1ccccc1
InChI:   InChI=1/C16H15N3O/c1-18(2)16-14(15(20)12-8-4-3-5-9-12)19-11-7-6-10-13(19)17-16/h3-11H,1-2H3

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Potential Energy
Epot(MMFF94)=92.6073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.316 g/mol  logS: -3.08012  SlogP: 2.6776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215113  Sterimol/B1: 2.4159  Sterimol/B2: 3.08935  Sterimol/B3: 5.28757
  Sterimol/B4: 8.71794  Sterimol/L: 12.9252 
 
 Surface and Volume Properties
  Accessible surface: 496.614  Positive charged surface: 314.682  Negative charged surface: 181.932  Volume: 263.625
  Hydrophobic surface: 462.944  Hydrophilic surface: 33.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.