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NCID-ZINC01649521

 MMsINC code: MMs02289502
Type: Neutral
Formula: C10H9N5O4S
SMILES:   S1N=NC(C(=O)N)C1NC(=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C10H9N5O4S/c11-8(16)7-10(20-14-13-7)12-9(17)5-1-3-6(4-2-5)15(18)19/h1-4,7,10H,(H2,11,16)(H,12,17)/t7-,10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.1891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.279 g/mol  logS: -3.77259  SlogP: 0.6186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414459  Sterimol/B1: 2.97432  Sterimol/B2: 3.05644  Sterimol/B3: 3.58368
  Sterimol/B4: 5.96913  Sterimol/L: 14.1853 
 
 Surface and Volume Properties
  Accessible surface: 455.468  Positive charged surface: 174.443  Negative charged surface: 281.025  Volume: 229.375
  Hydrophobic surface: 232  Hydrophilic surface: 223.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.