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NANOSIN-ZINC01576876

 MMsINC code: MMs02199011
Type: Neutral
Formula: C8H8N6O4
SMILES:   O=[N+]([O-])c1ccc(cc1)\C=N\NC(N[N+](=O)[O-])=N
InChI:   InChI=1/C8H8N6O4/c9-8(12-14(17)18)11-10-5-6-1-3-7(4-2-6)13(15)16/h1-5H,(H3,9,11,12)/b10-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.19 g/mol  logS: -3.47509  SlogP: 0.23437  Reactive groups: 1
 
 Topological Properties
  Globularity: 5.01172e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09853  Sterimol/B3: 2.54827
  Sterimol/B4: 5.35024  Sterimol/L: 16.8082 
 
 Surface and Volume Properties
  Accessible surface: 442.641  Positive charged surface: 188.145  Negative charged surface: 254.496  Volume: 202.75
  Hydrophobic surface: 153.862  Hydrophilic surface: 288.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.