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CHEMBRIDGE-ZINC04095155

 MMsINC code: MMs00761578
Type: Neutral
Formula: C17H13N5O2S
SMILES:   s1cc(nc1Nc1ccc([N+](=O)[O-])cc1)-c1n2c(nc1C)C=CC=C2
InChI:   InChI=1/C17H13N5O2S/c1-11-16(21-9-3-2-4-15(21)18-11)14-10-25-17(20-14)19-12-5-7-13(8-6-12)22(23)24/h2-10H,1H3,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.39 g/mol  logS: -5.17501  SlogP: 4.46432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323365  Sterimol/B1: 2.14625  Sterimol/B2: 2.61477  Sterimol/B3: 4.08702
  Sterimol/B4: 7.88193  Sterimol/L: 18.5717 
 
 Surface and Volume Properties
  Accessible surface: 571.993  Positive charged surface: 267.754  Negative charged surface: 304.239  Volume: 309.25
  Hydrophobic surface: 430.356  Hydrophilic surface: 141.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.