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MMsINC code: MMs00110213

Type: Tautomer
Formula: C₁₆H₁₃N₃O₂

SMILES:

Oc1ccc(cc1)\C=N/NC(=O)c1c2[nH]ccc2ccc1

InChI:

InChI=1/C16H13N3O2/c20-13-6-4-11(5-7-13)10-18-19-16(21)14-3-1-2-12-8-9-17-15(12)14/h1-10,17,20H,(H,19,21)/b18-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.516 kcal/mol

Physical Properties
Molecular Weight: 279.299 g/mol	logS: -3.4661	SlogP: 2.6374	Reactive groups: 0

Topological Properties
Globularity: 0.0257007	Sterimol/B1: 2.097	Sterimol/B2: 2.41469	Sterimol/B3: 3.5505
Sterimol/B4: 6.88567	Sterimol/L: 15.2817

Surface and Volume Properties
Accessible surface: 501.946	Positive charged surface: 278.716	Negative charged surface: 218.099	Volume: 262.625
Hydrophobic surface: 328.672	Hydrophilic surface: 173.274

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

MMs00110212
ASINEX-ZINC00289965