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ASINEX-ZINC00274084

 MMsINC code: MMs00105426
Type: Neutral
Formula: C16H15N3
SMILES:   n1nc(Nc2ccc(cc2)C)c2c(cccc2)c1C
InChI:   InChI=1/C16H15N3/c1-11-7-9-13(10-8-11)17-16-15-6-4-3-5-14(15)12(2)18-19-16/h3-10H,1-2H3,(H,17,19)

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Potential Energy
Epot(MMFF94)=93.1366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.317 g/mol  logS: -4.71633  SlogP: 3.99024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221064  Sterimol/B1: 2.66206  Sterimol/B2: 2.72694  Sterimol/B3: 4.36192
  Sterimol/B4: 5.54246  Sterimol/L: 14.9502 
 
 Surface and Volume Properties
  Accessible surface: 487.058  Positive charged surface: 273.551  Negative charged surface: 203.772  Volume: 254.375
  Hydrophobic surface: 445.15  Hydrophilic surface: 41.908
 
 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.