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KEYORGANICS-ZINC01385153

 MMsINC code: MMs02095760
Type: Neutral
Formula: C11H16ClN2+
SMILES:   Clc1ncc(cc1)C[NH+]1CCCCC1
InChI:   InChI=1/C11H15ClN2/c12-11-5-4-10(8-13-11)9-14-6-2-1-3-7-14/h4-5,8H,1-3,6-7,9H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.2576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.716 g/mol  logS: -1.7735  SlogP: 1.5702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136388  Sterimol/B1: 2.41722  Sterimol/B2: 3.733  Sterimol/B3: 4.12391
  Sterimol/B4: 4.49327  Sterimol/L: 13.3397 
 
 Surface and Volume Properties
  Accessible surface: 424.798  Positive charged surface: 287.02  Negative charged surface: 137.777  Volume: 213
  Hydrophobic surface: 381.176  Hydrophilic surface: 43.622
 
 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


MMs02095761
KEYORGANICS-ZINC01385153