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NCID-ZINC01620743

 MMsINC code: MMs02268812
Type: Tautomer
Formula: C10H17N
SMILES:   NC1(C2CC(C=C1)C2(C)C)C
InChI:   InChI=1/C10H17N/c1-9(2)7-4-5-10(3,11)8(9)6-7/h4-5,7-8H,6,11H2,1-3H3/t7-,8+,10-/m0/s1

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Potential Energy
Epot(MMFF94)=75.556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.253 g/mol  logS: -1.99285  SlogP: 1.9359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.457997  Sterimol/B1: 2.2787  Sterimol/B2: 3.4072  Sterimol/B3: 4.22444
  Sterimol/B4: 5.48147  Sterimol/L: 9.28314 
 
 Surface and Volume Properties
  Accessible surface: 341.099  Positive charged surface: 194.083  Negative charged surface: 75.4614  Volume: 170.875
  Hydrophobic surface: 225.391  Hydrophilic surface: 115.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs02268811
NCID-ZINC01620743