MMsINC Database Search


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MMsINC code: MMs02363833

Type: Neutral
Formula: C₂₀H₁₇N₃O₃

SMILES:

Oc1ccc2c(cccc2)c1\C=N\NC(=O)CNC(=O)c1ccccc1

InChI:

InChI=1/C20H17N3O3/c24-18-11-10-14-6-4-5-9-16(14)17(18)12-22-23-19(25)13-21-20(26)15-7-2-1-3-8-15/h1-12,24H,13H2,(H,21,26)(H,23,25)/b22-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.538 kcal/mol

Physical Properties
Molecular Weight: 347.374 g/mol	logS: -5.22665	SlogP: 2.4255	Reactive groups: 0

Topological Properties
Globularity: 0.00174224	Sterimol/B1: 2.32999	Sterimol/B2: 2.41983	Sterimol/B3: 4.02041
Sterimol/B4: 5.68157	Sterimol/L: 20.8863

Surface and Volume Properties
Accessible surface: 628.269	Positive charged surface: 355.595	Negative charged surface: 261.266	Volume: 329.125
Hydrophobic surface: 467.76	Hydrophilic surface: 160.509

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules: no related molecules available.