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CHEMBRIDGE-ZINC00310666

 MMsINC code: MMs00606253
Type: Neutral
Formula: C12H9N5O2S
SMILES:   S(c1c2ncccc2c([N+](=O)[O-])cc1)c1nncn1C
InChI:   InChI=1/C12H9N5O2S/c1-16-7-14-15-12(16)20-10-5-4-9(17(18)19)8-3-2-6-13-11(8)10/h2-7H,1H3

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Potential Energy
Epot(MMFF94)=76.9612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.303 g/mol  logS: -4.70316  SlogP: 2.7819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0887437  Sterimol/B1: 2.82212  Sterimol/B2: 4.48345  Sterimol/B3: 4.73129
  Sterimol/B4: 5.15603  Sterimol/L: 13.8876 
 
 Surface and Volume Properties
  Accessible surface: 470.73  Positive charged surface: 263.586  Negative charged surface: 202.453  Volume: 241.375
  Hydrophobic surface: 346.686  Hydrophilic surface: 124.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.