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AURORAFEINCHEMIE-ZINC01462963

 MMsINC code: MMs00448485
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+/m1/s1

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Potential Energy
Epot(MMFF94)=64.2549 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: 0.781869  Sterimol/B1: 3.77067  Sterimol/B2: 3.94216  Sterimol/B3: 3.99237
  Sterimol/B4: 4.41119  Sterimol/L: 8.86186 
 
 Surface and Volume Properties
  Accessible surface: 343.626  Positive charged surface: 242.02  Negative charged surface: 101.606  Volume: 174.25
  Hydrophobic surface: 243.918  Hydrophilic surface: 99.708
 
 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:


MMs00448484
AURORAFEINCHEMIE-ZINC01462963