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FDA-ZINC00002184

 MMsINC code: MMs01724942
Type: Tautomer
Formula: C9H8ClN5S
SMILES:   Clc1ccc2nsnc2c1NC=1NCCN=1
InChI:   InChI=1/C9H8ClN5S/c10-5-1-2-6-8(15-16-14-6)7(5)13-9-11-3-4-12-9/h1-2H,3-4H2,(H2,11,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.32 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.717 g/mol  logS: -2.91584  SlogP: 1.7158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136766  Sterimol/B1: 3.04587  Sterimol/B2: 4.03957  Sterimol/B3: 4.72555
  Sterimol/B4: 5.6199  Sterimol/L: 11.7462 
 
 Surface and Volume Properties
  Accessible surface: 422.54  Positive charged surface: 282.795  Negative charged surface: 139.745  Volume: 204.25
  Hydrophobic surface: 240.165  Hydrophilic surface: 182.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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:


MMs01724941
FDA-ZINC00002184