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ASINEX-ZINC06677618

MMsINC code: MMs00442105

Type: Tautomer
Formula: C9H19N3+2
SMILES:   [nH+]1ccn(CCC[NH3+])c1C(C)C
InChI:   InChI=1/C9H17N3/c1-8(2)9-11-5-7-12(9)6-3-4-10/h5,7-8H,3-4,6,10H2,1-2H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=18.5575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.272 g/mol  logS: -0.12329  SlogP: 0.324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161922  Sterimol/B1: 2.36712  Sterimol/B2: 2.69662  Sterimol/B3: 4.90951
  Sterimol/B4: 6.39916  Sterimol/L: 11.2606 
 
 Surface and Volume Properties
  Accessible surface: 409.858  Positive charged surface: 367.535  Negative charged surface: 42.3225  Volume: 193.75
  Hydrophobic surface: 222.008  Hydrophilic surface: 187.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  Chiral centers: 0
 
 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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MMs00442104
ASINEX-ZINC06677618