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NCID-ZINC01593009

 MMsINC code: MMs02247329
Type: Neutral
Formula: C7H16N2O2
SMILES:   O(C(=O)C(N)CN)CCCC
InChI:   InChI=1/C7H16N2O2/c1-2-3-4-11-7(10)6(9)5-8/h6H,2-5,8-9H2,1H3/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=31.9887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.217 g/mol  logS: -0.42563  SlogP: -0.3843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492284  Sterimol/B1: 2.57721  Sterimol/B2: 2.81579  Sterimol/B3: 3.13598
  Sterimol/B4: 4.22464  Sterimol/L: 13.6257 
 
 Surface and Volume Properties
  Accessible surface: 398.217  Positive charged surface: 314.997  Negative charged surface: 83.2207  Volume: 169.125
  Hydrophobic surface: 225.028  Hydrophilic surface: 173.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02247330
NCID-ZINC01593009