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BACHEM-ZINC02561116

 MMsINC code: MMs00484191
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-/m0/s1

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Potential Energy
Epot(MMFF94)=21.2478 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: 0.0866869  Sterimol/B1: 2.49405  Sterimol/B2: 2.57925  Sterimol/B3: 3.35875
  Sterimol/B4: 4.27702  Sterimol/L: 11.9769 
 
 Surface and Volume Properties
  Accessible surface: 354.013  Positive charged surface: 256.947  Negative charged surface: 97.0666  Volume: 144.125
  Hydrophobic surface: 114.952  Hydrophilic surface: 239.061
 
 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


MMs00484192
BACHEM-ZINC02561116