MMsINC Database Search


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MMsINC code: MMs00139930

Type: Ionized
Formula: C₁₂H₁₀N₃O₃-

SMILES:

O=C(Nc1ccccc1C)c1nc[nH]c1C(=O)[O-]

InChI:

InChI=1/C12H11N3O3/c1-7-4-2-3-5-8(7)15-11(16)9-10(12(17)18)14-6-13-9/h2-6H,1H3,(H,13,14)(H,15,16)(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.4578 kcal/mol

Physical Properties
Molecular Weight: 244.23 g/mol	logS: -2.65525	SlogP: 0.33392	Reactive groups: 0

Topological Properties
Globularity: 0.0124468	Sterimol/B1: 2.15612	Sterimol/B2: 2.5072	Sterimol/B3: 2.58415
Sterimol/B4: 6.60615	Sterimol/L: 13.9121

Surface and Volume Properties
Accessible surface: 441.222	Positive charged surface: 254.288	Negative charged surface: 186.935	Volume: 218.625
Hydrophobic surface: 287.969	Hydrophilic surface: 153.253

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs00139929
ASINEX-ZINC00568682