MMsINC Database Search


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MMsINC code: MMs00370143

Type: Neutral
Formula: C₂₀H₁₅N₃O₃

SMILES:

OC(=O)c1ccccc1C(=O)Nc1ccc(N=Nc2ccccc2)cc1

InChI:

InChI=1/C20H15N3O3/c24-19(17-8-4-5-9-18(17)20(25)26)21-14-10-12-16(13-11-14)23-22-15-6-2-1-3-7-15/h1-13H,(H,21,24)(H,25,26)/b23-22+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.44 kcal/mol

Physical Properties
Molecular Weight: 345.358 g/mol	logS: -5.21707	SlogP: 5.0525	Reactive groups: 0

Topological Properties
Globularity: 0.0452164	Sterimol/B1: 3.69903	Sterimol/B2: 3.82723	Sterimol/B3: 4.39957
Sterimol/B4: 4.8895	Sterimol/L: 20.4386

Surface and Volume Properties
Accessible surface: 619.66	Positive charged surface: 330.802	Negative charged surface: 288.858	Volume: 322
Hydrophobic surface: 509.199	Hydrophilic surface: 110.461

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00370144
ASINEX-ZINC04764016