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NCID-ZINC01579624

 MMsINC code: MMs02237406
Type: Tautomer
Formula: C7H9N5S
SMILES:   S(CC)c1nc(N)c2nc[nH]c2n1
InChI:   InChI=1/C7H9N5S/c1-2-13-7-11-5(8)4-6(12-7)10-3-9-4/h3H,2H2,1H3,(H3,8,9,10,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.1293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.25 g/mol  logS: -3.45443  SlogP: 1.0471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0151849  Sterimol/B1: 2.37459  Sterimol/B2: 2.37589  Sterimol/B3: 3.37658
  Sterimol/B4: 4.90536  Sterimol/L: 13.2038 
 
 Surface and Volume Properties
  Accessible surface: 390.314  Positive charged surface: 285.125  Negative charged surface: 105.189  Volume: 172.625
  Hydrophobic surface: 171.808  Hydrophilic surface: 218.506
 
 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:


MMs02237405
NCID-ZINC01579624