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PUBCHEM-ZINC05252570

 MMsINC code: MMs03228314
Type: Neutral
Formula: C12H8N4O5
SMILES:   Oc1ccc(N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChI:   InChI=1/C12H8N4O5/c17-10-4-1-8(2-5-10)13-14-11-6-3-9(15(18)19)7-12(11)16(20)21/h1-7,17H/b14-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.3599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.219 g/mol  logS: -4.49619  SlogP: 3.624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00160697  Sterimol/B1: 2.1253  Sterimol/B2: 2.1959  Sterimol/B3: 2.50207
  Sterimol/B4: 6.76546  Sterimol/L: 16.1422 
 
 Surface and Volume Properties
  Accessible surface: 480.595  Positive charged surface: 192.1  Negative charged surface: 288.495  Volume: 234.75
  Hydrophobic surface: 276.033  Hydrophilic surface: 204.562
 
 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.