MMsINC Database Search


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MMsINC code: MMs00888317

Type: Neutral
Formula: C₁₉H₁₉N₃O₃

SMILES:

O(C)c1ccccc1NC(=O)C(=O)NCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H19N3O3/c1-25-17-9-5-4-8-16(17)22-19(24)18(23)20-11-10-13-12-21-15-7-3-2-6-14(13)15/h2-9,12,21H,10-11H2,1H3,(H,20,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2732 kcal/mol

Physical Properties
Molecular Weight: 337.379 g/mol	logS: -3.92919	SlogP: 2.47387	Reactive groups: 0

Topological Properties
Globularity: 0.0353587	Sterimol/B1: 2.39939	Sterimol/B2: 2.43973	Sterimol/B3: 4.27859
Sterimol/B4: 7.09081	Sterimol/L: 19.0076

Surface and Volume Properties
Accessible surface: 617.23	Positive charged surface: 402.911	Negative charged surface: 210.293	Volume: 325.625
Hydrophobic surface: 467.557	Hydrophilic surface: 149.673

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

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Ions/Tautomers related molecules: no related molecules available.