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NCID-ZINC01562317

 MMsINC code: MMs02224307
Type: Tautomer
Formula: C7H9ClN5+
SMILES:   Clc1nc(NC)c2n(c[nH+]c2n1)C
InChI:   InChI=1/C7H8ClN5/c1-9-5-4-6(10-3-13(4)2)12-7(8)11-5/h3H,1-2H3,(H,9,11,12)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.60008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.637 g/mol  logS: -2.78531  SlogP: 0.8367  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0298138  Sterimol/B1: 2.38217  Sterimol/B2: 2.38243  Sterimol/B3: 3.2709
  Sterimol/B4: 6.94155  Sterimol/L: 10.2493 
 
 Surface and Volume Properties
  Accessible surface: 380.754  Positive charged surface: 282.072  Negative charged surface: 98.6826  Volume: 174.25
  Hydrophobic surface: 231.189  Hydrophilic surface: 149.565
 
 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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Parent related molecule:


MMs02224306
NCID-ZINC01562317