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CHEMBRIDGE-ZINC01067743

 MMsINC code: MMs00657416
Type: Neutral
Formula: C14H13N5O3S
SMILES:   s1c2c(nc1NC(=O)Cn1nc(C)c([N+](=O)[O-])c1C)cccc2
InChI:   InChI=1/C14H13N5O3S/c1-8-13(19(21)22)9(2)18(17-8)7-12(20)16-14-15-10-5-3-4-6-11(10)23-14/h3-6H,7H2,1-2H3,(H,15,16,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.8979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.356 g/mol  logS: -4.41522  SlogP: 2.92294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0768197  Sterimol/B1: 2.21076  Sterimol/B2: 2.28715  Sterimol/B3: 5.48067
  Sterimol/B4: 5.823  Sterimol/L: 17.353 
 
 Surface and Volume Properties
  Accessible surface: 560.167  Positive charged surface: 288.438  Negative charged surface: 271.729  Volume: 284.75
  Hydrophobic surface: 387.608  Hydrophilic surface: 172.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.