MMsINC Database Search


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MMsINC code: MMs03372549

Type: Ionized
Formula: C₁₅H₁₀N₃O₃-

SMILES:

Oc1ccc(Nc2ncnc3c2cccc3)cc1C(=O)[O-]

InChI:

InChI=1/C15H11N3O3/c19-13-6-5-9(7-11(13)15(20)21)18-14-10-3-1-2-4-12(10)16-8-17-14/h1-8,19H,(H,20,21)(H,16,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.3293 kcal/mol

Physical Properties
Molecular Weight: 280.263 g/mol	logS: -3.9339	SlogP: 1.4425	Reactive groups: 0

Topological Properties
Globularity: 0.0474844	Sterimol/B1: 2.29637	Sterimol/B2: 2.62137	Sterimol/B3: 3.95982
Sterimol/B4: 6.39262	Sterimol/L: 14.7195

Surface and Volume Properties
Accessible surface: 478.999	Positive charged surface: 248.688	Negative charged surface: 225.454	Volume: 248.75
Hydrophobic surface: 288.749	Hydrophilic surface: 190.25

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03372548
PUBCHEM-ZINC05757293