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PUBCHEM-ZINC04529684

 MMsINC code: MMs03129186
Type: Neutral
Formula: C6H12N2O2
SMILES:   O=CNCCCCNC=O
InChI:   InChI=1/C6H12N2O2/c9-5-7-3-1-2-4-8-6-10/h5-6H,1-4H2,(H,7,9)(H,8,10)

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Potential Energy
Epot(MMFF94)=-7.03684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.174 g/mol  logS: -0.13178  SlogP: -0.7414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334574  Sterimol/B1: 2.37496  Sterimol/B2: 2.37591  Sterimol/B3: 2.54139
  Sterimol/B4: 3.45702  Sterimol/L: 13.2947 
 
 Surface and Volume Properties
  Accessible surface: 353.888  Positive charged surface: 281.25  Negative charged surface: 72.6382  Volume: 147.375
  Hydrophobic surface: 178.097  Hydrophilic surface: 175.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.