MMsINC Database Search


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MMsINC code: MMs00116334

Type: Ionized
Formula: C₁₅H₉N₂O₂-

SMILES:

O=C([O-])c1cc(nc2c1cccc2)-c1ncccc1

InChI:

InChI=1/C15H10N2O2/c18-15(19)11-9-14(13-7-3-4-8-16-13)17-12-6-2-1-5-10(11)12/h1-9H,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8585 kcal/mol

Physical Properties
Molecular Weight: 249.249 g/mol	logS: -3.30911	SlogP: 1.6603	Reactive groups: 0

Topological Properties
Globularity: 0.00345462	Sterimol/B1: 2.47249	Sterimol/B2: 2.56451	Sterimol/B3: 3.62861
Sterimol/B4: 6.48291	Sterimol/L: 14.2674

Surface and Volume Properties
Accessible surface: 453.281	Positive charged surface: 233.36	Negative charged surface: 214.646	Volume: 232.75
Hydrophobic surface: 336.257	Hydrophilic surface: 117.024

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs00116333
ASINEX-ZINC00312247