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CHEMBLOCK-ZINC01425841

 MMsINC code: MMs00520884
Type: Neutral
Formula: C13H11ClN5+
SMILES:   Clc1cc(Nc2nnc(-n3cc[nH+]c3)cc2)ccc1
InChI:   InChI=1/C13H10ClN5/c14-10-2-1-3-11(8-10)16-12-4-5-13(18-17-12)19-7-6-15-9-19/h1-9H,(H,16,17)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.9416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.719 g/mol  logS: -3.39439  SlogP: 2.4784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00474657  Sterimol/B1: 2.16815  Sterimol/B2: 2.86602  Sterimol/B3: 3.96113
  Sterimol/B4: 5.74972  Sterimol/L: 15.9272 
 
 Surface and Volume Properties
  Accessible surface: 496.382  Positive charged surface: 301.21  Negative charged surface: 195.172  Volume: 248.625
  Hydrophobic surface: 330.526  Hydrophilic surface: 165.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00520885
CHEMBLOCK-ZINC01425841