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NCID-ZINC04983949

 MMsINC code: MMs02424058
Type: Neutral
Formula: C13H8N4O2S
SMILES:   S=C=Nc1ccc(N=Nc2ccc([N+](=O)[O-])cc2)cc1
InChI:   InChI=1/C13H8N4O2S/c18-17(19)13-7-5-12(6-8-13)16-15-11-3-1-10(2-4-11)14-9-20/h1-8H/b16-15+

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Potential Energy
Epot(MMFF94)=98.1986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.299 g/mol  logS: -5.2515  SlogP: 4.7445  Reactive groups: 1
 
 Topological Properties
  Globularity: 3.6596e-07  Sterimol/B1: 2.33156  Sterimol/B2: 2.33444  Sterimol/B3: 2.52011
  Sterimol/B4: 6.29216  Sterimol/L: 17.8542 
 
 Surface and Volume Properties
  Accessible surface: 504.847  Positive charged surface: 195.172  Negative charged surface: 309.675  Volume: 246.125
  Hydrophobic surface: 305.66  Hydrophilic surface: 199.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.