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ASINEX-ZINC04386792

 MMsINC code: MMs00331459
Type: Neutral
Formula: C13H16N2O2
SMILES:   OC(=O)CCCc1nc2c(n1CC)cccc2
InChI:   InChI=1/C13H16N2O2/c1-2-15-11-7-4-3-6-10(11)14-12(15)8-5-9-13(16)17/h3-4,6-7H,2,5,8-9H2,1H3,(H,16,17)

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Potential Energy
Epot(MMFF94)=19.6928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.283 g/mol  logS: -1.97218  SlogP: 2.72987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.084879  Sterimol/B1: 2.51609  Sterimol/B2: 3.11237  Sterimol/B3: 3.86392
  Sterimol/B4: 7.02619  Sterimol/L: 14.5818 
 
 Surface and Volume Properties
  Accessible surface: 463.681  Positive charged surface: 295.315  Negative charged surface: 168.365  Volume: 232.25
  Hydrophobic surface: 318.462  Hydrophilic surface: 145.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00331460
ASINEX-ZINC04386792