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IFLAB-ZINC04106424

 MMsINC code: MMs02016397
Type: Neutral
Formula: C11H9ClN5+
SMILES:   Clc1ccc(Nc2ncnc3[nH+]c[nH]c23)cc1
InChI:   InChI=1/C11H8ClN5/c12-7-1-3-8(4-2-7)17-11-9-10(14-5-13-9)15-6-16-11/h1-6H,(H2,13,14,15,16,17)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.9157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.681 g/mol  logS: -4.11342  SlogP: 2.169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00119317  Sterimol/B1: 2.13962  Sterimol/B2: 2.31497  Sterimol/B3: 2.49979
  Sterimol/B4: 6.39666  Sterimol/L: 14.7925 
 
 Surface and Volume Properties
  Accessible surface: 441.813  Positive charged surface: 276.232  Negative charged surface: 165.58  Volume: 215.875
  Hydrophobic surface: 259.562  Hydrophilic surface: 182.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02016398
IFLAB-ZINC04106424