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ACROSORGANICS-ZINC00120144

 MMsINC code: MMs00004243
Type: Neutral
Formula: C10H13N2+
SMILES:   [NH3+]CCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.228 g/mol  logS: -1.37678  SlogP: 0.95227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539594  Sterimol/B1: 2.54626  Sterimol/B2: 2.73925  Sterimol/B3: 2.82655
  Sterimol/B4: 6.30354  Sterimol/L: 11.7698 
 
 Surface and Volume Properties
  Accessible surface: 377.025  Positive charged surface: 272.053  Negative charged surface: 100.966  Volume: 174.5
  Hydrophobic surface: 249.537  Hydrophilic surface: 127.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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


MMs00004244
ACROSORGANICS-ZINC00120144