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IFLAB-ZINC04106423

 MMsINC code: MMs02016395
Type: Neutral
Formula: C11H9ClN5+
SMILES:   Clc1cc(Nc2ncnc3[nH+]c[nH]c23)ccc1
InChI:   InChI=1/C11H8ClN5/c12-7-2-1-3-8(4-7)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)=26.5817 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: 6.55044e-05  Sterimol/B1: 2.097  Sterimol/B2: 2.15917  Sterimol/B3: 3.74138
  Sterimol/B4: 5.76346  Sterimol/L: 13.6589 
 
 Surface and Volume Properties
  Accessible surface: 447.411  Positive charged surface: 279.366  Negative charged surface: 168.045  Volume: 216.25
  Hydrophobic surface: 264.922  Hydrophilic surface: 182.489
 
 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


MMs02016396
IFLAB-ZINC04106423