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ASINEX-ZINC03886755

 MMsINC code: MMs00291953
Type: Neutral
Formula: C13H16N2O2
SMILES:   OC(=O)Cn1c2c(nc1CCCC)cccc2
InChI:   InChI=1/C13H16N2O2/c1-2-3-8-12-14-10-6-4-5-7-11(10)15(12)9-13(16)17/h4-7H,2-3,8-9H2,1H3,(H,16,17)

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Potential Energy
Epot(MMFF94)=20.4538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.283 g/mol  logS: -2.91893  SlogP: 2.72987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0906694  Sterimol/B1: 2.17743  Sterimol/B2: 3.95342  Sterimol/B3: 4.24445
  Sterimol/B4: 6.03071  Sterimol/L: 13.9235 
 
 Surface and Volume Properties
  Accessible surface: 458.077  Positive charged surface: 298.019  Negative charged surface: 160.058  Volume: 231.25
  Hydrophobic surface: 332.141  Hydrophilic surface: 125.936
 
 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


MMs00291954
ASINEX-ZINC03886755