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IFLAB-ZINC01462964

 MMsINC code: MMs01984597
Type: Tautomer
Formula: C10H17N
SMILES:   N=C1CC2CCC1(C)C2(C)C
InChI:   InChI=1/C10H17N/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7,11H,4-6H2,1-3H3/b11-8+/t7-,10+/m0/s1

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Potential Energy
Epot(MMFF94)=63.9529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.253 g/mol  logS: -2.28603  SlogP: 2.85237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.781698  Sterimol/B1: 2.34826  Sterimol/B2: 3.26834  Sterimol/B3: 4.91395
  Sterimol/B4: 5.60817  Sterimol/L: 8.85474 
 
 Surface and Volume Properties
  Accessible surface: 342.924  Positive charged surface: 243.823  Negative charged surface: 99.1012  Volume: 173.375
  Hydrophobic surface: 244.339  Hydrophilic surface: 98.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs01984596
IFLAB-ZINC01462964