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ASINEX-ZINC00315913

 MMsINC code: MMs00117073
Type: Neutral
Formula: C13H11N5O2S
SMILES:   S(Cc1ccc([N+](=O)[O-])cc1)C=1n2ncnc2N=C(C=1)C
InChI:   InChI=1/C13H11N5O2S/c1-9-6-12(17-13(16-9)14-8-15-17)21-7-10-2-4-11(5-3-10)18(19)20/h2-6,8H,7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.7762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.33 g/mol  logS: -5.26831  SlogP: 3.2905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0616388  Sterimol/B1: 2.04501  Sterimol/B2: 3.61428  Sterimol/B3: 3.62066
  Sterimol/B4: 8.3468  Sterimol/L: 15.5322 
 
 Surface and Volume Properties
  Accessible surface: 511.809  Positive charged surface: 260.838  Negative charged surface: 250.97  Volume: 258.75
  Hydrophobic surface: 283.324  Hydrophilic surface: 228.485
 
 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.