MMsINC Database Search


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MMsINC code: MMs02195309

Type: Neutral
Formula: C₂₀H₁₂N₂O₆

SMILES:

O1C(=N\C(=C\C2=COc3c(cccc3)C2=O)\C1=O)c1cc([N+](=O)[O-])c(cc
1)C

InChI:

InChI=1/C20H12N2O6/c1-11-6-7-12(9-16(11)22(25)26)19-21-15(20(24)28-19)8-13-10-27-17-5-3-2-4-14(17)18(13)23/h2-10H,1H3/b15-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.362 kcal/mol

Physical Properties
Molecular Weight: 376.324 g/mol	logS: -7.14065	SlogP: 3.24972	Reactive groups: 1

Topological Properties
Globularity: 0.00783622	Sterimol/B1: 2.37498	Sterimol/B2: 2.44491	Sterimol/B3: 2.89415
Sterimol/B4: 8.7107	Sterimol/L: 18.4696

Surface and Volume Properties
Accessible surface: 591.048	Positive charged surface: 272.969	Negative charged surface: 318.079	Volume: 321.25
Hydrophobic surface: 401.986	Hydrophilic surface: 189.062

Pharmacophoric Properties
Hydrogen bond donors: 0	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.