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CHEMBRIDGE-ZINC04997297

 MMsINC code: MMs00824388
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)=151.99 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: 0.134711  Sterimol/B1: 2.73736  Sterimol/B2: 3.87593  Sterimol/B3: 4.84677
  Sterimol/B4: 5.60334  Sterimol/L: 12.2408 
 
 Surface and Volume Properties
  Accessible surface: 451.44  Positive charged surface: 166.184  Negative charged surface: 285.256  Volume: 227
  Hydrophobic surface: 239.385  Hydrophilic surface: 212.055
 
 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.