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NCID-ZINC01603520

 MMsINC code: MMs02256184
Type: Tautomer
Formula: C6H7N5S
SMILES:   S=C1NC(=Nc2[nH]cnc12)NC
InChI:   InChI=1/C6H7N5S/c1-7-6-10-4-3(5(12)11-6)8-2-9-4/h2H,1H3,(H3,7,8,9,10,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.99361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.223 g/mol  logS: -2.35435  SlogP: -0.1047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0144434  Sterimol/B1: 2.37314  Sterimol/B2: 2.37685  Sterimol/B3: 2.7901
  Sterimol/B4: 6.71589  Sterimol/L: 11.2785 
 
 Surface and Volume Properties
  Accessible surface: 356.503  Positive charged surface: 245.037  Negative charged surface: 111.466  Volume: 157.25
  Hydrophobic surface: 171.236  Hydrophilic surface: 185.267
 
 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:


MMs02256183
NCID-ZINC01603520