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PUBCHEM-ZINC02165374

 MMsINC code: MMs02878692
Type: Neutral
Formula: C7H12N2O3
SMILES:   O=C(CNC(=O)C)CNC(=O)C
InChI:   InChI=1/C7H12N2O3/c1-5(10)8-3-7(12)4-9-6(2)11/h3-4H2,1-2H3,(H,8,10)(H,9,11)

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Potential Energy
Epot(MMFF94)=15.8542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.184 g/mol  logS: -0.28175  SlogP: -1.1723  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0214716  Sterimol/B1: 2.3756  Sterimol/B2: 2.50209  Sterimol/B3: 2.51206
  Sterimol/B4: 3.91806  Sterimol/L: 14.1041 
 
 Surface and Volume Properties
  Accessible surface: 387.936  Positive charged surface: 252.208  Negative charged surface: 135.728  Volume: 165.25
  Hydrophobic surface: 234.26  Hydrophilic surface: 153.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.