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MMsINC code: MMs00773884

Type: Neutral
Formula: C₁₈H₁₄N₂O₄

SMILES:

OC=1c2c(cccc2[N+](=O)[O-])\C(=N/c2ccccc2C)\C=1C(=O)C

InChI:

InChI=1/C18H14N2O4/c1-10-6-3-4-8-13(10)19-17-12-7-5-9-14(20(23)24)16(12)18(22)15(17)11(2)21/h3-9,22H,1-2H3/b19-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.609 kcal/mol

Physical Properties
Molecular Weight: 322.32 g/mol	logS: -5.20972	SlogP: 3.89572	Reactive groups: 1

Topological Properties
Globularity: 0.119841	Sterimol/B1: 2.36591	Sterimol/B2: 4.76182	Sterimol/B3: 5.43255
Sterimol/B4: 6.66327	Sterimol/L: 13.1339

Surface and Volume Properties
Accessible surface: 514.312	Positive charged surface: 274.961	Negative charged surface: 239.35	Volume: 290.375
Hydrophobic surface: 379.315	Hydrophilic surface: 134.997

Pharmacophoric Properties
Hydrogen bond donors: 2	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.