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PUBCHEM-ZINC06761312

 MMsINC code: MMs03854624
Type: Neutral
Formula: C6H12N2O2
SMILES:   O=C(CCC(N)C(=O)N)C
InChI:   InChI=1/C6H12N2O2/c1-4(9)2-3-5(7)6(8)10/h5H,2-3,7H2,1H3,(H2,8,10)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=24.4963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.174 g/mol  logS: 0.01714  SlogP: -0.8318  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0947153  Sterimol/B1: 2.86127  Sterimol/B2: 2.87155  Sterimol/B3: 3.09516
  Sterimol/B4: 4.21098  Sterimol/L: 11.1669 
 
 Surface and Volume Properties
  Accessible surface: 342.671  Positive charged surface: 228.436  Negative charged surface: 114.235  Volume: 143.125
  Hydrophobic surface: 148.662  Hydrophilic surface: 194.009
 
 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


MMs03854625
PUBCHEM-ZINC06761312