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NCID-ZINC01693533

 MMsINC code: MMs02325033
Type: Neutral
Formula: C9H9N3O4S
SMILES:   S=C1OC(CN1\N=C\c1oc([N+](=O)[O-])cc1)C
InChI:   InChI=1/C9H9N3O4S/c1-6-5-11(9(17)15-6)10-4-7-2-3-8(16-7)12(13)14/h2-4,6H,5H2,1H3/b10-4+/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=91.3752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.254 g/mol  logS: -4.30515  SlogP: 1.5273  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258406  Sterimol/B1: 2.43347  Sterimol/B2: 3.59357  Sterimol/B3: 3.7321
  Sterimol/B4: 6.11475  Sterimol/L: 15.2475 
 
 Surface and Volume Properties
  Accessible surface: 466.158  Positive charged surface: 214.997  Negative charged surface: 251.161  Volume: 210.75
  Hydrophobic surface: 205.759  Hydrophilic surface: 260.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02325034
NCID-ZINC01693533