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NCID-ZINC05208318

 MMsINC code: MMs02448972
Type: Neutral
Formula: C11H10N4O4S
SMILES:   s1ccnc1NC(=O)Nc1ccc([N+](=O)[O-])cc1OC
InChI:   InChI=1/C11H10N4O4S/c1-19-9-6-7(15(17)18)2-3-8(9)13-10(16)14-11-12-4-5-20-11/h2-6H,1H3,(H2,12,13,14,16)

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Potential Energy
Epot(MMFF94)=69.6804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.291 g/mol  logS: -3.56403  SlogP: 2.7039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.013602  Sterimol/B1: 2.42964  Sterimol/B2: 2.56859  Sterimol/B3: 2.78912
  Sterimol/B4: 7.89172  Sterimol/L: 15.8754 
 
 Surface and Volume Properties
  Accessible surface: 487.876  Positive charged surface: 278.057  Negative charged surface: 209.819  Volume: 239.25
  Hydrophobic surface: 313.214  Hydrophilic surface: 174.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.