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NCID-ZINC06040996

 MMsINC code: MMs02519224
Type: Neutral
Formula: C19H13N7O4S
SMILES:   s1c2c(nc1-c1ccc(N=NNNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc1)
cccc2
InChI:   InChI=1/C19H13N7O4S/c27-25(28)14-9-10-15(17(11-14)26(29)30)22-24-23-21-13-7-5-12(6-8-13)19-20-16-3-1-2-4-18(16)31-19/h1-11H,(H,21,24)(H,22,23)

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Potential Energy
Epot(MMFF94)=135.243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.424 g/mol  logS: -7.90613  SlogP: 5.3951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351685  Sterimol/B1: 3.30231  Sterimol/B2: 3.96267  Sterimol/B3: 5.19171
  Sterimol/B4: 6.68641  Sterimol/L: 22.8853 
 
 Surface and Volume Properties
  Accessible surface: 692.168  Positive charged surface: 283.681  Negative charged surface: 408.487  Volume: 362.125
  Hydrophobic surface: 473.905  Hydrophilic surface: 218.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.