MMsINC Database Search


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MMsINC code: MMs01224794

Type: Tautomer
Formula: C₁₅H₁₂N₂O₅

SMILES:

Oc1cc(N/C(/O)=C\C(=O)c2ccc([N+](=O)[O-])cc2)ccc1

InChI:

InChI=1/C15H12N2O5/c18-13-3-1-2-11(8-13)16-15(20)9-14(19)10-4-6-12(7-5-10)17(21)22/h1-9,16,18,20H/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3737 kcal/mol

Physical Properties
Molecular Weight: 300.27 g/mol	logS: -3.94473	SlogP: 2.9946	Reactive groups: 1

Topological Properties
Globularity: 0.0450951	Sterimol/B1: 2.28576	Sterimol/B2: 3.84443	Sterimol/B3: 4.451
Sterimol/B4: 5.08373	Sterimol/L: 16.6496

Surface and Volume Properties
Accessible surface: 515.259	Positive charged surface: 249.505	Negative charged surface: 265.754	Volume: 261.75
Hydrophobic surface: 302.428	Hydrophilic surface: 212.831

Pharmacophoric Properties
Hydrogen bond donors: 4	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

search links for this molecule:

Parent related molecule:

MMs01224792
ENAMINE-ZINC00127425