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CHEMBRIDGE-ZINC05016144

 MMsINC code: MMs00827140
Type: Neutral
Formula: C16H12N6O4
SMILES:   O=[N+]([O-])c1cc([N+](=O)[O-])ccc1N\N=C\c1c[nH]nc1-c1ccccc1
InChI:   InChI=1/C16H12N6O4/c23-21(24)13-6-7-14(15(8-13)22(25)26)19-17-9-12-10-18-20-16(12)11-4-2-1-3-5-11/h1-10,19H,(H,18,20)/b17-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.31 g/mol  logS: -5.41859  SlogP: 3.3391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0137947  Sterimol/B1: 2.73662  Sterimol/B2: 2.96499  Sterimol/B3: 3.46338
  Sterimol/B4: 7.84855  Sterimol/L: 17.8773 
 
 Surface and Volume Properties
  Accessible surface: 579.446  Positive charged surface: 245.177  Negative charged surface: 334.269  Volume: 300.375
  Hydrophobic surface: 311.028  Hydrophilic surface: 268.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.