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ACROSORGANICS-ZINC03861504

 MMsINC code: MMs00015969
Type: Neutral
Formula: C9H13N2+
SMILES:   [nH+]1ccc(N2CCCC2)cc1
InChI:   InChI=1/C9H12N2/c1-2-8-11(7-1)9-3-5-10-6-4-9/h3-6H,1-2,7-8H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.3785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.217 g/mol  logS: -0.58214  SlogP: 1.1009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489644  Sterimol/B1: 2.44749  Sterimol/B2: 2.79895  Sterimol/B3: 2.99938
  Sterimol/B4: 4.81879  Sterimol/L: 10.9824 
 
 Surface and Volume Properties
  Accessible surface: 352.827  Positive charged surface: 304.361  Negative charged surface: 48.4665  Volume: 162.625
  Hydrophobic surface: 268.531  Hydrophilic surface: 84.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs00015970
ACROSORGANICS-ZINC03861504