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CHEMBRIDGE-ZINC00612137

 MMsINC code: MMs00633569
Type: Neutral
Formula: C13H15N5O2S
SMILES:   S=C(Nc1cc([N+](=O)[O-])ccc1)NCc1cnn(C)c1C
InChI:   InChI=1/C13H15N5O2S/c1-9-10(8-15-17(9)2)7-14-13(21)16-11-4-3-5-12(6-11)18(19)20/h3-6,8H,7H2,1-2H3,(H2,14,16,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.6851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.362 g/mol  logS: -3.8464  SlogP: 2.74892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562938  Sterimol/B1: 2.43435  Sterimol/B2: 2.8095  Sterimol/B3: 4.93864
  Sterimol/B4: 5.93813  Sterimol/L: 17.5388 
 
 Surface and Volume Properties
  Accessible surface: 538.263  Positive charged surface: 307.982  Negative charged surface: 230.282  Volume: 274.625
  Hydrophobic surface: 341.635  Hydrophilic surface: 196.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.