MMsINC Database Search


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MMsINC code: MMs00704755

Type: Ionized
Formula: C₁₅H₉N₂O₄-

SMILES:

O=C1N(c2ccccc2)C(=O)Nc2c1ccc(c2)C(=O)[O-]

InChI:

InChI=1/C15H10N2O4/c18-13-11-7-6-9(14(19)20)8-12(11)16-15(21)17(13)10-4-2-1-3-5-10/h1-8H,(H,16,21)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4599 kcal/mol

Physical Properties
Molecular Weight: 281.247 g/mol	logS: -3.88562	SlogP: 1.2424	Reactive groups: 0

Topological Properties
Globularity: 0.0142985	Sterimol/B1: 2.57238	Sterimol/B2: 2.57551	Sterimol/B3: 3.78384
Sterimol/B4: 4.69107	Sterimol/L: 15.9214

Surface and Volume Properties
Accessible surface: 468.462	Positive charged surface: 221.771	Negative charged surface: 246.691	Volume: 244.75
Hydrophobic surface: 289.685	Hydrophilic surface: 178.777

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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:

MMs00704754
CHEMBRIDGE-ZINC02221604