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PUBCHEM-ZINC03124375

 MMsINC code: MMs02997463
Type: Neutral
Formula: C6H10N2O2
SMILES:   OC(=O)C(NCCC#N)C
InChI:   InChI=1/C6H10N2O2/c1-5(6(9)10)8-4-2-3-7/h5,8H,2,4H2,1H3,(H,9,10)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=20.9896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.158 g/mol  logS: 0.06018  SlogP: -0.037216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103427  Sterimol/B1: 2.16945  Sterimol/B2: 2.60028  Sterimol/B3: 3.16136
  Sterimol/B4: 5.07382  Sterimol/L: 12.1292 
 
 Surface and Volume Properties
  Accessible surface: 342.107  Positive charged surface: 222.162  Negative charged surface: 119.945  Volume: 140.5
  Hydrophobic surface: 130.749  Hydrophilic surface: 211.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02997464
PUBCHEM-ZINC03124375