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OAKWOOD-ZINC04298639

 MMsINC code: MMs02552301
Type: Neutral
Formula: C7H14N2O
SMILES:   O=C(NC1CCCNC1)C
InChI:   InChI=1/C7H14N2O/c1-6(10)9-7-3-2-4-8-5-7/h7-8H,2-5H2,1H3,(H,9,10)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=9.46187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.202 g/mol  logS: -0.08979  SlogP: -0.1255  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109887  Sterimol/B1: 2.94287  Sterimol/B2: 3.09703  Sterimol/B3: 3.49446
  Sterimol/B4: 3.61554  Sterimol/L: 11.3063 
 
 Surface and Volume Properties
  Accessible surface: 340.531  Positive charged surface: 266.339  Negative charged surface: 74.1924  Volume: 150.5
  Hydrophobic surface: 263.144  Hydrophilic surface: 77.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02552302
OAKWOOD-ZINC04298639