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MDPI-ZINC03852446

 MMsINC code: MMs02183887
Type: Neutral
Formula: C15H10N4O4
SMILES:   O=[N+]([O-])c1cn(nc1-c1ccccc1)-c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C15H10N4O4/c20-18(21)13-8-6-12(7-9-13)17-10-14(19(22)23)15(16-17)11-4-2-1-3-5-11/h1-10H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.269 g/mol  logS: -5.51443  SlogP: 3.3557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0202172  Sterimol/B1: 2.78996  Sterimol/B2: 2.91142  Sterimol/B3: 3.03066
  Sterimol/B4: 7.01595  Sterimol/L: 16.7568 
 
 Surface and Volume Properties
  Accessible surface: 518.952  Positive charged surface: 197.553  Negative charged surface: 321.399  Volume: 262.5
  Hydrophobic surface: 340.129  Hydrophilic surface: 178.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.