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CHEMDIV-ZINC06737485

 MMsINC code: MMs01005730
Type: Neutral
Formula: C14H17N3O
SMILES:   o1c(nnc1-c1cc(ccc1)C)C1CCNCC1
InChI:   InChI=1/C14H17N3O/c1-10-3-2-4-12(9-10)14-17-16-13(18-14)11-5-7-15-8-6-11/h2-4,9,11,15H,5-8H2,1H3

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Potential Energy
Epot(MMFF94)=36.7922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.31 g/mol  logS: -3.88656  SlogP: 2.51202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537552  Sterimol/B1: 2.38268  Sterimol/B2: 3.61546  Sterimol/B3: 3.63279
  Sterimol/B4: 5.87504  Sterimol/L: 15.6235 
 
 Surface and Volume Properties
  Accessible surface: 489.657  Positive charged surface: 331.785  Negative charged surface: 157.872  Volume: 246
  Hydrophobic surface: 406.655  Hydrophilic surface: 83.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01005731
CHEMDIV-ZINC06737485