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PUBCHEM-ZINC04551224

 MMsINC code: MMs03132881
Type: Neutral
Formula: C13H8N4O4
SMILES:   O=[N+]([O-])c1cc([N+](=O)[O-])ccc1Nc1cc(ccc1)C#N
InChI:   InChI=1/C13H8N4O4/c14-8-9-2-1-3-10(6-9)15-12-5-4-11(16(18)19)7-13(12)17(20)21/h1-7,15H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.231 g/mol  logS: -4.93659  SlogP: 3.11828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124241  Sterimol/B1: 2.31001  Sterimol/B2: 3.51953  Sterimol/B3: 5.08234
  Sterimol/B4: 5.36625  Sterimol/L: 15.552 
 
 Surface and Volume Properties
  Accessible surface: 474.639  Positive charged surface: 187.231  Negative charged surface: 287.408  Volume: 238
  Hydrophobic surface: 230.558  Hydrophilic surface: 244.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.