MMsINC Database Search


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MMsINC code: MMs00061444

Type: Ionized
Formula: C₁₅H₉N₂O₂-

SMILES:

O=C([O-])c1cc(nc2c1cccc2)-c1cccnc1

InChI:

InChI=1/C15H10N2O2/c18-15(19)12-8-14(10-4-3-7-16-9-10)17-13-6-2-1-5-11(12)13/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)=64.2085 kcal/mol

Physical Properties
Molecular Weight: 249.249 g/mol	logS: -3.34031	SlogP: 1.6603	Reactive groups: 0

Topological Properties
Globularity: 0.0156918	Sterimol/B1: 2.60206	Sterimol/B2: 2.83487	Sterimol/B3: 3.61298
Sterimol/B4: 6.50384	Sterimol/L: 14.2239

Surface and Volume Properties
Accessible surface: 453.5	Positive charged surface: 236.386	Negative charged surface: 205.771	Volume: 231.875
Hydrophobic surface: 334.005	Hydrophilic surface: 119.495

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

search links for this molecule:

Parent related molecule:

MMs00061443
ASINEX-ZINC00035836