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PUBCHEM-ZINC05394585

 MMsINC code: MMs03256952
Type: Neutral
Formula: C8H10N2O2
SMILES:   O(C(=O)Nc1nc(ccc1)C)C
InChI:   InChI=1/C8H10N2O2/c1-6-4-3-5-7(9-6)10-8(11)12-2/h3-5H,1-2H3,(H,9,10,11)

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Potential Energy
Epot(MMFF94)=11.718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.18 g/mol  logS: -1.0303  SlogP: 1.56832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188811  Sterimol/B1: 2.06074  Sterimol/B2: 2.45173  Sterimol/B3: 2.51372
  Sterimol/B4: 6.62338  Sterimol/L: 12.1968 
 
 Surface and Volume Properties
  Accessible surface: 371.88  Positive charged surface: 262.015  Negative charged surface: 109.865  Volume: 159.625
  Hydrophobic surface: 292.658  Hydrophilic surface: 79.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.