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PUBCHEM-ZINC05849606

 MMsINC code: MMs03415974
Type: Neutral
Formula: C7H12N2O2
SMILES:   O=C(NCC=O)C1NCCC1
InChI:   InChI=1/C7H12N2O2/c10-5-4-9-7(11)6-2-1-3-8-6/h5-6,8H,1-4H2,(H,9,11)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=39.3163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.185 g/mol  logS: -0.11498  SlogP: -0.9465  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0988579  Sterimol/B1: 2.25223  Sterimol/B2: 2.5904  Sterimol/B3: 3.48715
  Sterimol/B4: 4.29013  Sterimol/L: 11.8467 
 
 Surface and Volume Properties
  Accessible surface: 360.918  Positive charged surface: 273.151  Negative charged surface: 87.7668  Volume: 151.25
  Hydrophobic surface: 213.913  Hydrophilic surface: 147.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03415975
PUBCHEM-ZINC05849606