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PUBCHEM-ZINC06167375

 MMsINC code: MMs03576205
Type: Neutral
Formula: C21H17ClN5O2+
SMILES:   Clc1ccc(-[n+]2[nH]c(c3c2nc(N)c(C#N)c3-c2cc(OC)c(O)cc2)C)cc1
InChI:   InChI=1/C21H16ClN5O2/c1-11-18-19(12-3-8-16(28)17(9-12)29-2)15(10-23)20(24)25-21(18)27(26-11)14-6-4-13(22)5-7-14/h3-9H,1-2H3,(H3,24,25,26,28)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.853 g/mol  logS: -6.88556  SlogP: 3.6365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0874785  Sterimol/B1: 2.47003  Sterimol/B2: 3.8005  Sterimol/B3: 4.02337
  Sterimol/B4: 8.24914  Sterimol/L: 18.3074 
 
 Surface and Volume Properties
  Accessible surface: 647.361  Positive charged surface: 378.077  Negative charged surface: 263.381  Volume: 365.25
  Hydrophobic surface: 427.019  Hydrophilic surface: 220.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.