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NCID-ZINC05080512

 MMsINC code: MMs02437166
Type: Neutral
Formula: C5H7N7O2S
SMILES:   s1c(NC(NC(N)=N)=N)cnc1[N+](=O)[O-]
InChI:   InChI=1/C5H7N7O2S/c6-3(7)11-4(8)10-2-1-9-5(15-2)12(13)14/h1H,(H6,6,7,8,10,11)

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Potential Energy
Epot(MMFF94)=25.9089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.224 g/mol  logS: -2.73709  SlogP: -0.11896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445762  Sterimol/B1: 3.07948  Sterimol/B2: 3.08943  Sterimol/B3: 4.12009
  Sterimol/B4: 4.26398  Sterimol/L: 13.5319 
 
 Surface and Volume Properties
  Accessible surface: 399.97  Positive charged surface: 224.19  Negative charged surface: 175.78  Volume: 172.875
  Hydrophobic surface: 84.1731  Hydrophilic surface: 315.7969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 3  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


MMs02437167
NCID-ZINC05080512