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PUBCHEM-ZINC06594502

 MMsINC code: MMs03812905
Type: Neutral
Formula: C7H12N2O2
SMILES:   O=C1C(NCC)C(NC)C1=O
InChI:   InChI=1/C7H12N2O2/c1-3-9-5-4(8-2)6(10)7(5)11/h4-5,8-9H,3H2,1-2H3/t4-,5+/m0/s1

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Potential Energy
Epot(MMFF94)=60.8337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.185 g/mol  logS: -0.26317  SlogP: -1.2957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13765  Sterimol/B1: 2.82358  Sterimol/B2: 3.18616  Sterimol/B3: 3.49436
  Sterimol/B4: 5.9895  Sterimol/L: 10.9264 
 
 Surface and Volume Properties
  Accessible surface: 360.385  Positive charged surface: 229.254  Negative charged surface: 101.613  Volume: 154.125
  Hydrophobic surface: 212.642  Hydrophilic surface: 147.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.