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NCID-ZINC01729729

 MMsINC code: MMs02352885
Type: Neutral
Formula: C6H12N2O2
SMILES:   OC(=O)C1NCC(N)CC1
InChI:   InChI=1/C6H12N2O2/c7-4-1-2-5(6(9)10)8-3-4/h4-5,8H,1-3,7H2,(H,9,10)/t4-,5+/m0/s1

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Potential Energy
Epot(MMFF94)=24.2118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.174 g/mol  logS: 0.40294  SlogP: -0.8497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137908  Sterimol/B1: 2.34509  Sterimol/B2: 2.94017  Sterimol/B3: 2.94234
  Sterimol/B4: 4.83795  Sterimol/L: 10.834 
 
 Surface and Volume Properties
  Accessible surface: 321.468  Positive charged surface: 237.884  Negative charged surface: 83.5836  Volume: 138.25
  Hydrophobic surface: 145.62  Hydrophilic surface: 175.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02352886
NCID-ZINC01729729