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TOSLAB-ZINC04477404

 MMsINC code: MMs03948708
Type: Ionized
Formula: C10H9N6O2-
SMILES:   O=C([O-])c1cc(NN=C2C(NNC2=N)=N)ccc1
InChI:   InChI=1/C10H10N6O2/c11-8-7(9(12)16-15-8)14-13-6-3-1-2-5(4-6)10(17)18/h1-4,13H,(H,17,18)(H4,11,12,14,15,16)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.222 g/mol  logS: -2.77508  SlogP: -1.11966  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050734  Sterimol/B1: 2.12612  Sterimol/B2: 2.47363  Sterimol/B3: 3.52598
  Sterimol/B4: 6.06856  Sterimol/L: 14.2365 
 
 Surface and Volume Properties
  Accessible surface: 437.89  Positive charged surface: 218.205  Negative charged surface: 219.685  Volume: 212.5
  Hydrophobic surface: 134.135  Hydrophilic surface: 303.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs03948707
TOSLAB-ZINC04477404