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ASINEX-ZINC00502156

 MMsINC code: MMs00137511
Type: Neutral
Formula: C16H15N3
SMILES:   n1nc(NCc2ccccc2)c2c(cccc2)c1C
InChI:   InChI=1/C16H15N3/c1-12-14-9-5-6-10-15(14)16(19-18-12)17-11-13-7-3-2-4-8-13/h2-10H,11H2,1H3,(H,17,19)

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Potential Energy
Epot(MMFF94)=76.5084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.317 g/mol  logS: -4.18645  SlogP: 3.81672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0582974  Sterimol/B1: 2.44493  Sterimol/B2: 3.61702  Sterimol/B3: 3.61793
  Sterimol/B4: 7.11456  Sterimol/L: 14.88 
 
 Surface and Volume Properties
  Accessible surface: 494.685  Positive charged surface: 275.544  Negative charged surface: 208.52  Volume: 254.25
  Hydrophobic surface: 441.733  Hydrophilic surface: 52.952
 
 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.