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NCID-ZINC01572219

 MMsINC code: MMs02232045
Type: Tautomer
Formula: C10H20N2
SMILES:   N(=C(\N1CCCCC1)/C)/C(C)C
InChI:   InChI=1/C10H20N2/c1-9(2)11-10(3)12-7-5-4-6-8-12/h9H,4-8H2,1-3H3/b11-10+

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Potential Energy
Epot(MMFF94)=23.9674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.284 g/mol  logS: -1.16782  SlogP: 2.2991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134363  Sterimol/B1: 2.35362  Sterimol/B2: 3.04575  Sterimol/B3: 4.62522
  Sterimol/B4: 5.1927  Sterimol/L: 11.9204 
 
 Surface and Volume Properties
  Accessible surface: 409.161  Positive charged surface: 323.944  Negative charged surface: 85.2172  Volume: 198.375
  Hydrophobic surface: 348.776  Hydrophilic surface: 60.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs02232042
NCID-ZINC01572219