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CHEMSTAR-ZINC04014410

 MMsINC code: MMs01086484
Type: Neutral
Formula: C10H13N2+
SMILES:   [NH+]=1CCNC=1c1cc(ccc1)C
InChI:   InChI=1/C10H12N2/c1-8-3-2-4-9(7-8)10-11-5-6-12-10/h2-4,7H,5-6H2,1H3,(H,11,12)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.7035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.228 g/mol  logS: -2.22415  SlogP: -0.57458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501008  Sterimol/B1: 2.27789  Sterimol/B2: 2.65009  Sterimol/B3: 3.07289
  Sterimol/B4: 5.9402  Sterimol/L: 11.5384 
 
 Surface and Volume Properties
  Accessible surface: 381.367  Positive charged surface: 283.696  Negative charged surface: 97.6712  Volume: 173.875
  Hydrophobic surface: 304.376  Hydrophilic surface: 76.991
 
 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


MMs01086485
CHEMSTAR-ZINC04014410