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MMsINC code: MMs00190654

Type: Tautomer
Formula: C₁₈H₁₄N₂O₆

SMILES:

Oc1ccc(N2C(\C(=C(\O)/C)\C(=O)C2=O)c2cc([N+](=O)[O-])ccc2)cc1

InChI:

InChI=1/C18H14N2O6/c1-10(21)15-16(11-3-2-4-13(9-11)20(25)26)19(18(24)17(15)23)12-5-7-14(22)8-6-12/h2-9,16,21-22H,1H3/b15-10+/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.278 kcal/mol

Physical Properties
Molecular Weight: 354.318 g/mol	logS: -4.3542	SlogP: 2.8849	Reactive groups: 1

Topological Properties
Globularity: 0.157281	Sterimol/B1: 3.10403	Sterimol/B2: 3.30859	Sterimol/B3: 4.97399
Sterimol/B4: 9.37008	Sterimol/L: 13.9855

Surface and Volume Properties
Accessible surface: 540.326	Positive charged surface: 246.395	Negative charged surface: 293.931	Volume: 302.75
Hydrophobic surface: 315.765	Hydrophilic surface: 224.561

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

MMs00190651
ASINEX-ZINC00847048