MMsINC Database Search


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MMsINC code: MMs02333410

Type: Tautomer
Formula: C₂₀H₁₅N₃O₃

SMILES:

O=C(NC(=O)\C(=C(\O)/c1cccnc1)\c1ccccc1)c1cccnc1

InChI:

InChI=1/C20H15N3O3/c24-18(15-8-4-10-21-12-15)17(14-6-2-1-3-7-14)20(26)23-19(25)16-9-5-11-22-13-16/h1-13,24H,(H,23,25,26)/b18-17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.673 kcal/mol

Physical Properties
Molecular Weight: 345.358 g/mol	logS: -3.12733	SlogP: 2.8595	Reactive groups: 0

Topological Properties
Globularity: 0.0554991	Sterimol/B1: 2.55689	Sterimol/B2: 3.42919	Sterimol/B3: 3.67016
Sterimol/B4: 8.13347	Sterimol/L: 17.1488

Surface and Volume Properties
Accessible surface: 569.778	Positive charged surface: 376.932	Negative charged surface: 192.847	Volume: 323.5
Hydrophobic surface: 437.481	Hydrophilic surface: 132.297

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	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:

MMs02333407
NCID-ZINC01704681