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MAYBRIDGE-ZINC04344251

 MMsINC code: MMs02169664
Type: Neutral
Formula: C12H10N4O4
SMILES:   O=[N+]([O-])c1cc([N+](=O)[O-])ccc1Nc1ccc(N)cc1
InChI:   InChI=1/C12H10N4O4/c13-8-1-3-9(4-2-8)14-11-6-5-10(15(17)18)7-12(11)16(19)20/h1-7,14H,13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.236 g/mol  logS: -4.30654  SlogP: 2.8288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134409  Sterimol/B1: 3.11672  Sterimol/B2: 3.55401  Sterimol/B3: 4.30051
  Sterimol/B4: 4.44154  Sterimol/L: 14.3201 
 
 Surface and Volume Properties
  Accessible surface: 460.973  Positive charged surface: 207.454  Negative charged surface: 253.519  Volume: 229.375
  Hydrophobic surface: 236.262  Hydrophilic surface: 224.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  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.