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AURORAFEINCHEMIE-ZINC04072644

 MMsINC code: MMs00466091
Type: Neutral
Formula: C6H8ClN2+
SMILES:   Clc1nccc(c1)C[NH3+]
InChI:   InChI=1/C6H7ClN2/c7-6-3-5(4-8)1-2-9-6/h1-3H,4,8H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.1681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.597 g/mol  logS: -0.81282  SlogP: 0.7433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109586  Sterimol/B1: 2.44848  Sterimol/B2: 2.54226  Sterimol/B3: 2.71377
  Sterimol/B4: 5.68678  Sterimol/L: 9.75104 
 
 Surface and Volume Properties
  Accessible surface: 320.13  Positive charged surface: 202.742  Negative charged surface: 117.388  Volume: 132
  Hydrophobic surface: 215.508  Hydrophilic surface: 104.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs00466092
AURORAFEINCHEMIE-ZINC04072644