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NCID-ZINC01665123

 MMsINC code: MMs02301293
Type: Tautomer
Formula: C5H6N6S
SMILES:   S=C1NC(=Nc2[nH]c(nc12)N)N
InChI:   InChI=1/C5H6N6S/c6-4-8-1-2(9-4)10-5(7)11-3(1)12/h(H6,6,7,8,9,10,11,12)

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Potential Energy
Epot(MMFF94)=-6.43169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.211 g/mol  logS: -2.78296  SlogP: -0.7832  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.05482e-06  Sterimol/B1: 2.3227  Sterimol/B2: 2.3433  Sterimol/B3: 4.12659
  Sterimol/B4: 4.81975  Sterimol/L: 11.1065 
 
 Surface and Volume Properties
  Accessible surface: 348.086  Positive charged surface: 208.976  Negative charged surface: 139.11  Volume: 147.125
  Hydrophobic surface: 24.9625  Hydrophilic surface: 323.1235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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:


MMs02301292
NCID-ZINC01665123