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PUBCHEM-ZINC00513345

 MMsINC code: MMs02697029
Type: Neutral
Formula: C15H17N3O
SMILES:   o1cccc1CNc1nc2c(n1C(C)C)cccc2
InChI:   InChI=1/C15H17N3O/c1-11(2)18-14-8-4-3-7-13(14)17-15(18)16-10-12-6-5-9-19-12/h3-9,11H,10H2,1-2H3,(H,16,17)

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Potential Energy
Epot(MMFF94)=34.8739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.321 g/mol  logS: -4.27068  SlogP: 4.1842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0796483  Sterimol/B1: 2.37785  Sterimol/B2: 2.6061  Sterimol/B3: 4.86983
  Sterimol/B4: 7.11126  Sterimol/L: 15.0975 
 
 Surface and Volume Properties
  Accessible surface: 505.951  Positive charged surface: 292.89  Negative charged surface: 213.061  Volume: 259.75
  Hydrophobic surface: 420.942  Hydrophilic surface: 85.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.