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CHEMSTAR-ZINC04014393

 MMsINC code: MMs01086478
Type: Neutral
Formula: C9H12ClN2+
SMILES:   Clc1ccc(cc1)/C(=[NH+]/C)/NC
InChI:   InChI=1/C9H11ClN2/c1-11-9(12-2)7-3-5-8(10)6-4-7/h3-6H,1-2H3,(H,11,12)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.5209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.662 g/mol  logS: -2.33568  SlogP: 0.0164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203814  Sterimol/B1: 2.54677  Sterimol/B2: 3.61414  Sterimol/B3: 3.67248
  Sterimol/B4: 6.03411  Sterimol/L: 12.1171 
 
 Surface and Volume Properties
  Accessible surface: 398.033  Positive charged surface: 272.778  Negative charged surface: 125.255  Volume: 183.125
  Hydrophobic surface: 309.982  Hydrophilic surface: 88.051
 
 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


MMs01086479
CHEMSTAR-ZINC04014393