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NCID-ZINC04775330

 MMsINC code: MMs02404064
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+/m1/s1

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Potential Energy
Epot(MMFF94)=54.8642 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: 0.440263  Sterimol/B1: 2.52635  Sterimol/B2: 3.743  Sterimol/B3: 3.91965
  Sterimol/B4: 5.28371  Sterimol/L: 9.75614 
 
 Surface and Volume Properties
  Accessible surface: 342.874  Positive charged surface: 202.295  Negative charged surface: 72.7987  Volume: 172.625
  Hydrophobic surface: 231.486  Hydrophilic surface: 111.388
 
 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:


MMs02404063
NCID-ZINC04775330