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ASINEX-ZINC00194316

 MMsINC code: MMs00089475
Type: Neutral
Formula: C12H14N2O2
SMILES:   OC(=O)Cn1c2c(nc1CCC)cccc2
InChI:   InChI=1/C12H14N2O2/c1-2-5-11-13-9-6-3-4-7-10(9)14(11)8-12(15)16/h3-4,6-7H,2,5,8H2,1H3,(H,15,16)

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Potential Energy
Epot(MMFF94)=20.5773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.256 g/mol  logS: -2.40371  SlogP: 2.33977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0828306  Sterimol/B1: 2.93067  Sterimol/B2: 3.30571  Sterimol/B3: 3.39067
  Sterimol/B4: 6.34428  Sterimol/L: 12.6256 
 
 Surface and Volume Properties
  Accessible surface: 431.058  Positive charged surface: 273.311  Negative charged surface: 157.746  Volume: 215.125
  Hydrophobic surface: 302.943  Hydrophilic surface: 128.115
 
 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


MMs00089476
ASINEX-ZINC00194316