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PUBCHEM-ZINC06594504

 MMsINC code: MMs03812906
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-/m1/s1

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Potential Energy
Epot(MMFF94)=59.7063 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: 0.121018  Sterimol/B1: 2.6965  Sterimol/B2: 2.77293  Sterimol/B3: 3.55258
  Sterimol/B4: 4.99972  Sterimol/L: 11.7287 
 
 Surface and Volume Properties
  Accessible surface: 362.28  Positive charged surface: 231.308  Negative charged surface: 108.206  Volume: 154.875
  Hydrophobic surface: 204.698  Hydrophilic surface: 157.582
 
 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.