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COMGENEX-ZINC00201208

 MMsINC code: MMs01120541
Type: Neutral
Formula: C20H18ClN4+
SMILES:   ClC=1C=Cc2[nH+]c(-c3ncccc3)c(n2C=1)Nc1c(cccc1C)C
InChI:   InChI=1/C20H17ClN4/c1-13-6-5-7-14(2)18(13)24-20-19(16-8-3-4-11-22-16)23-17-10-9-15(21)12-25(17)20/h3-12,24H,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.5853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.845 g/mol  logS: -4.78052  SlogP: 4.89754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191946  Sterimol/B1: 2.09185  Sterimol/B2: 2.60887  Sterimol/B3: 6.96087
  Sterimol/B4: 9.21998  Sterimol/L: 14.412 
 
 Surface and Volume Properties
  Accessible surface: 587.632  Positive charged surface: 331.404  Negative charged surface: 256.228  Volume: 338.875
  Hydrophobic surface: 537.882  Hydrophilic surface: 49.75
 
 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


MMs01120542
COMGENEX-ZINC00201208