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CHEMBLOCK-ZINC00111472

 MMsINC code: MMs00499486
Type: Neutral
Formula: C9H17N3
SMILES:   n1ccn(c1)CC(N)C(C)(C)C
InChI:   InChI=1/C9H17N3/c1-9(2,3)8(10)6-12-5-4-11-7-12/h4-5,7-8H,6,10H2,1-3H3/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=39.0231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.256 g/mol  logS: -0.50699  SlogP: 1.5229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188428  Sterimol/B1: 2.11766  Sterimol/B2: 3.11339  Sterimol/B3: 3.91228
  Sterimol/B4: 5.20007  Sterimol/L: 11.5638 
 
 Surface and Volume Properties
  Accessible surface: 375.616  Positive charged surface: 278.305  Negative charged surface: 97.3115  Volume: 184.625
  Hydrophobic surface: 251.31  Hydrophilic surface: 124.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Ions/Tautomers related molecules


MMs00499488
CHEMBLOCK-ZINC00111472


MMs00499487
CHEMBLOCK-ZINC00111472