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CHEMDIV-ZINC03896521

 MMsINC code: MMs00917981
Type: Neutral
Formula: C19H16ClN4+
SMILES:   Clc1ccc(cc1)-c1[nH+]c2n(C=CN=C2)c1Nc1ccc(cc1)C
InChI:   InChI=1/C19H15ClN4/c1-13-2-8-16(9-3-13)22-19-18(14-4-6-15(20)7-5-14)23-17-12-21-10-11-24(17)19/h2-12,22H,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.4383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.818 g/mol  logS: -5.51455  SlogP: 4.53532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0687348  Sterimol/B1: 2.97428  Sterimol/B2: 4.17703  Sterimol/B3: 4.47831
  Sterimol/B4: 8.05807  Sterimol/L: 15.6731 
 
 Surface and Volume Properties
  Accessible surface: 582.608  Positive charged surface: 354.4  Negative charged surface: 228.208  Volume: 319.25
  Hydrophobic surface: 477.907  Hydrophilic surface: 104.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs00917982
CHEMDIV-ZINC03896521