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IBS-ZINC00228660

 MMsINC code: MMs01733039
Type: Neutral
Formula: C16H17Cl2N4+
SMILES:   Clc1cc(ccc1Cl)\C=N\N1CCN(CC1)c1[nH+]cccc1
InChI:   InChI=1/C16H16Cl2N4/c17-14-5-4-13(11-15(14)18)12-20-22-9-7-21(8-10-22)16-3-1-2-6-19-16/h1-6,11-12H,7-10H2/p+1/b20-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.8581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.246 g/mol  logS: -3.62653  SlogP: 2.9636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413437  Sterimol/B1: 2.46812  Sterimol/B2: 2.7397  Sterimol/B3: 4.07107
  Sterimol/B4: 5.35908  Sterimol/L: 19.3672 
 
 Surface and Volume Properties
  Accessible surface: 587.456  Positive charged surface: 358.294  Negative charged surface: 229.162  Volume: 308
  Hydrophobic surface: 520.544  Hydrophilic surface: 66.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs01733040
IBS-ZINC00228660