MMsINC Database Search


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MMsINC code: MMs02698643

Type: Neutral
Formula: C₁₉H₁₇N₃O₂

SMILES:

O(C)c1ccc(NC(=O)c2cnc(nc2C)-c2ccccc2)cc1

InChI:

InChI=1/C19H17N3O2/c1-13-17(12-20-18(21-13)14-6-4-3-5-7-14)19(23)22-15-8-10-16(24-2)11-9-15/h3-12H,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.807 kcal/mol

Physical Properties
Molecular Weight: 319.364 g/mol	logS: -5.30716	SlogP: 3.71292	Reactive groups: 0

Topological Properties
Globularity: 0.00783896	Sterimol/B1: 2.15932	Sterimol/B2: 2.32372	Sterimol/B3: 2.99893
Sterimol/B4: 6.89285	Sterimol/L: 20.3927

Surface and Volume Properties
Accessible surface: 582.121	Positive charged surface: 379.594	Negative charged surface: 197.516	Volume: 311.375
Hydrophobic surface: 526.47	Hydrophilic surface: 55.651

Pharmacophoric Properties
Hydrogen bond donors: 1	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.