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CHEMBRIDGE-ZINC04996340

 MMsINC code: MMs00823877
Type: Neutral
Formula: C8H14N2O2
SMILES:   OC(=O)CCCNC1=NCCC1
InChI:   InChI=1/C8H14N2O2/c11-8(12)4-2-6-10-7-3-1-5-9-7/h1-6H2,(H,9,10)(H,11,12)

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Potential Energy
Epot(MMFF94)=-4.99772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.212 g/mol  logS: -0.16994  SlogP: 0.6331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343466  Sterimol/B1: 2.55694  Sterimol/B2: 2.89585  Sterimol/B3: 3.22886
  Sterimol/B4: 3.62163  Sterimol/L: 14.2404 
 
 Surface and Volume Properties
  Accessible surface: 397.077  Positive charged surface: 306.565  Negative charged surface: 90.5125  Volume: 170.625
  Hydrophobic surface: 254.256  Hydrophilic surface: 142.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00823878
CHEMBRIDGE-ZINC04996340