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IBS-ZINC00184069

 MMsINC code: MMs01731508
Type: Neutral
Formula: C18H15ClN3+
SMILES:   Clc1ccc(cc1)-c1[nH+]c2n(c1)-c1c(N2CC=C)cccc1
InChI:   InChI=1/C18H14ClN3/c1-2-11-21-16-5-3-4-6-17(16)22-12-15(20-18(21)22)13-7-9-14(19)10-8-13/h2-10,12H,1,11H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.2711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.792 g/mol  logS: -6.01579  SlogP: 4.2493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0274887  Sterimol/B1: 2.25367  Sterimol/B2: 2.55872  Sterimol/B3: 3.18424
  Sterimol/B4: 9.32392  Sterimol/L: 16.7496 
 
 Surface and Volume Properties
  Accessible surface: 546.755  Positive charged surface: 301.165  Negative charged surface: 245.59  Volume: 297.875
  Hydrophobic surface: 448.954  Hydrophilic surface: 97.801
 
 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


MMs01731509
IBS-ZINC00184069