MMsINC Database Search


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MMsINC code: MMs00487949

Type: Ionized
Formula: C₁₃H₉N₂O₃-

SMILES:

Oc1ccc(\N=C\c2cccnc2)cc1C(=O)[O-]

InChI:

InChI=1/C13H10N2O3/c16-12-4-3-10(6-11(12)13(17)18)15-8-9-2-1-5-14-7-9/h1-8,16H,(H,17,18)/p-1/b15-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.3526 kcal/mol

Physical Properties
Molecular Weight: 241.226 g/mol	logS: -1.91938	SlogP: 0.9013	Reactive groups: 0

Topological Properties
Globularity: 0.0479678	Sterimol/B1: 2.48783	Sterimol/B2: 3.82536	Sterimol/B3: 3.97149
Sterimol/B4: 4.90864	Sterimol/L: 14.777

Surface and Volume Properties
Accessible surface: 451.931	Positive charged surface: 255.653	Negative charged surface: 196.278	Volume: 217.875
Hydrophobic surface: 305.447	Hydrophilic surface: 146.484

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00487948
CHEMBLOCK-ZINC00039045