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NCID-ZINC01703904

 MMsINC code: MMs02332852
Type: Neutral
Formula: C6H14N2O2
SMILES:   OC(=O)CC(N)CC(N)C
InChI:   InChI=1/C6H14N2O2/c1-4(7)2-5(8)3-6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)/t4-,5-/m1/s1

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Potential Energy
Epot(MMFF94)=5.0328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.19 g/mol  logS: 0.62  SlogP: -0.4743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148629  Sterimol/B1: 2.03577  Sterimol/B2: 2.89515  Sterimol/B3: 3.79935
  Sterimol/B4: 4.59911  Sterimol/L: 11.5588 
 
 Surface and Volume Properties
  Accessible surface: 344.078  Positive charged surface: 248.014  Negative charged surface: 96.0646  Volume: 147.875
  Hydrophobic surface: 127.058  Hydrophilic surface: 217.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02332853
NCID-ZINC01703904