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ASINEX-ZINC03877461

 MMsINC code: MMs00291080
Type: Neutral
Formula: C14H12N4O5
SMILES:   O=C(Nc1ccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1)C
InChI:   InChI=1/C14H12N4O5/c1-9(19)15-10-2-4-11(5-3-10)16-13-7-6-12(17(20)21)8-14(13)18(22)23/h2-8,16H,1H3,(H,15,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.273 g/mol  logS: -4.79511  SlogP: 3.205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0882782  Sterimol/B1: 2.70732  Sterimol/B2: 3.79547  Sterimol/B3: 5.15186
  Sterimol/B4: 5.26199  Sterimol/L: 16.7732 
 
 Surface and Volume Properties
  Accessible surface: 519.927  Positive charged surface: 240.35  Negative charged surface: 279.578  Volume: 265
  Hydrophobic surface: 304.621  Hydrophilic surface: 215.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.