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MMsINC code: MMs02878537

Type: Tautomer
Formula: C₁₆H₁₄N₂O₄

SMILES:

O=C(Nc1ccccc1)\C(=C(/O)\c1ccc([N+](=O)[O-])cc1)\C

InChI:

InChI=1/C16H14N2O4/c1-11(16(20)17-13-5-3-2-4-6-13)15(19)12-7-9-14(10-8-12)18(21)22/h2-10,19H,1H3,(H,17,20)/b15-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.212 kcal/mol

Physical Properties
Molecular Weight: 298.298 g/mol	logS: -4.34195	SlogP: 3.5225	Reactive groups: 0

Topological Properties
Globularity: 0.104556	Sterimol/B1: 2.18046	Sterimol/B2: 3.33005	Sterimol/B3: 3.62202
Sterimol/B4: 9.18264	Sterimol/L: 13.6572

Surface and Volume Properties
Accessible surface: 527.213	Positive charged surface: 269.871	Negative charged surface: 257.342	Volume: 272.5
Hydrophobic surface: 393.58	Hydrophilic surface: 133.633

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs02878533
PUBCHEM-ZINC02164956