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PUBCHEM-ZINC06408831

 MMsINC code: MMs03712386
Type: Neutral
Formula: C6H12N2O2
SMILES:   O=C(NC(C=O)C)C(N)C
InChI:   InChI=1/C6H12N2O2/c1-4(3-9)8-6(10)5(2)7/h3-5H,7H2,1-2H3,(H,8,10)/t4-,5-/m0/s1

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Potential Energy
Epot(MMFF94)=35.3776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.174 g/mol  logS: -0.14144  SlogP: -0.9628  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.112531  Sterimol/B1: 2.34895  Sterimol/B2: 2.76279  Sterimol/B3: 3.14688
  Sterimol/B4: 4.78662  Sterimol/L: 9.93598 
 
 Surface and Volume Properties
  Accessible surface: 346.62  Positive charged surface: 233.515  Negative charged surface: 113.105  Volume: 146.5
  Hydrophobic surface: 151.595  Hydrophilic surface: 195.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03712387
PUBCHEM-ZINC06408831