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KEYORGANICS-ZINC04024753

 MMsINC code: MMs02117016
Type: Neutral
Formula: C16H17ClN3+
SMILES:   Clc1cc(ccc1)Cn1c2c([nH+]c1NCC)cccc2
InChI:   InChI=1/C16H16ClN3/c1-2-18-16-19-14-8-3-4-9-15(14)20(16)11-12-6-5-7-13(17)10-12/h3-10H,2,11H2,1H3,(H,18,19)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.30099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.786 g/mol  logS: -4.9018  SlogP: 3.8553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161342  Sterimol/B1: 2.47917  Sterimol/B2: 3.88859  Sterimol/B3: 5.07603
  Sterimol/B4: 8.61693  Sterimol/L: 13.33 
 
 Surface and Volume Properties
  Accessible surface: 525.341  Positive charged surface: 307.741  Negative charged surface: 217.6  Volume: 281.125
  Hydrophobic surface: 459.255  Hydrophilic surface: 66.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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


MMs02117017
KEYORGANICS-ZINC04024753