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KEYORGANICS-ZINC01403040

 MMsINC code: MMs02107821
Type: Neutral
Formula: C19H14Cl2N3+
SMILES:   Clc1ccccc1Cn1c2c([nH+]c1-c1ccc(Cl)nc1)cccc2
InChI:   InChI=1/C19H13Cl2N3/c20-15-6-2-1-5-14(15)12-24-17-8-4-3-7-16(17)23-19(24)13-9-10-18(21)22-11-13/h1-11H,12H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.248 g/mol  logS: -6.64946  SlogP: 5.1389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165921  Sterimol/B1: 3.12017  Sterimol/B2: 3.50439  Sterimol/B3: 3.94683
  Sterimol/B4: 7.14358  Sterimol/L: 14.4242 
 
 Surface and Volume Properties
  Accessible surface: 542.379  Positive charged surface: 277.815  Negative charged surface: 264.565  Volume: 321.125
  Hydrophobic surface: 482.014  Hydrophilic surface: 60.365
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02107822
KEYORGANICS-ZINC01403040