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BACHEM-ZINC04899800

 MMsINC code: MMs00485350
Type: Neutral
Formula: C6H12N2O2
SMILES:   OC(=O)C(N)C\C=C\CN
InChI:   InChI=1/C6H12N2O2/c7-4-2-1-3-5(8)6(9)10/h1-2,5H,3-4,7-8H2,(H,9,10)/b2-1+/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=22.4634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.174 g/mol  logS: 0.64316  SlogP: -0.6967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0786107  Sterimol/B1: 2.38036  Sterimol/B2: 3.45693  Sterimol/B3: 3.58344
  Sterimol/B4: 3.74941  Sterimol/L: 11.5933 
 
 Surface and Volume Properties
  Accessible surface: 352.487  Positive charged surface: 246.324  Negative charged surface: 106.163  Volume: 144.5
  Hydrophobic surface: 108.352  Hydrophilic surface: 244.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00485351
BACHEM-ZINC04899800