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NCID-ZINC04748176

 MMsINC code: MMs02400207
Type: Tautomer
Formula: C7H9N5S
SMILES:   S(C)c1nc(NC)c2nc[nH]c2n1
InChI:   InChI=1/C7H9N5S/c1-8-5-4-6(10-3-9-4)12-7(11-5)13-2/h3H,1-2H3,(H2,8,9,10,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.5829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.25 g/mol  logS: -3.2028  SlogP: 1.1165  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.023451  Sterimol/B1: 2.3751  Sterimol/B2: 2.37541  Sterimol/B3: 2.79983
  Sterimol/B4: 7.58804  Sterimol/L: 11.5889 
 
 Surface and Volume Properties
  Accessible surface: 385.455  Positive charged surface: 294.307  Negative charged surface: 91.1481  Volume: 173.125
  Hydrophobic surface: 242.681  Hydrophilic surface: 142.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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:


MMs02400206
NCID-ZINC04748176