MMsINC Database Search


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MMsINC code: MMs00606486

Type: Neutral
Formula: C₁₉H₁₉N₃O₃

SMILES:

O=C1NNC(=O)c2c1c(NC(=O)c1ccc(cc1)C(C)(C)C)ccc2

InChI:

InChI=1/C19H19N3O3/c1-19(2,3)12-9-7-11(8-10-12)16(23)20-14-6-4-5-13-15(14)18(25)22-21-17(13)24/h4-10H,1-3H3,(H,20,23)(H,21,24)(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.034 kcal/mol

Physical Properties
Molecular Weight: 337.379 g/mol	logS: -5.92747	SlogP: 2.6246	Reactive groups: 0

Topological Properties
Globularity: 0.0286521	Sterimol/B1: 2.4785	Sterimol/B2: 4.28159	Sterimol/B3: 4.4954
Sterimol/B4: 5.48151	Sterimol/L: 17.4461

Surface and Volume Properties
Accessible surface: 567.131	Positive charged surface: 336.405	Negative charged surface: 230.726	Volume: 316.25
Hydrophobic surface: 335.018	Hydrophilic surface: 232.113

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.