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NCID-ZINC01665132

 MMsINC code: MMs02301300
Type: Neutral
Formula: C6H7N5S
SMILES:   S=C1N=C(NC)c2[nH]cnc2N1
InChI:   InChI=1/C6H7N5S/c1-7-4-3-5(9-2-8-3)11-6(12)10-4/h2H,1H3,(H3,7,8,9,10,11,12)

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Potential Energy
Epot(MMFF94)=-19.7642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.223 g/mol  logS: -2.33603  SlogP: 0.0861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0176964  Sterimol/B1: 2.37452  Sterimol/B2: 2.37548  Sterimol/B3: 3.32176
  Sterimol/B4: 6.70049  Sterimol/L: 10.1214 
 
 Surface and Volume Properties
  Accessible surface: 355.628  Positive charged surface: 242.208  Negative charged surface: 113.42  Volume: 156.375
  Hydrophobic surface: 148.911  Hydrophilic surface: 206.717
 
 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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Ions/Tautomers related molecules


MMs02301301
NCID-ZINC01665132