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MMsINC code: MMs03088486

Type: Neutral
Formula: C₁₆H₁₉N₃O₂

SMILES:

O=C(CC(C)C)c1cc([nH]c1)C(=O)NCc1cccnc1

InChI:

InChI=1/C16H19N3O2/c1-11(2)6-15(20)13-7-14(18-10-13)16(21)19-9-12-4-3-5-17-8-12/h3-5,7-8,10-11,18H,6,9H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1321 kcal/mol

Physical Properties
Molecular Weight: 285.347 g/mol	logS: -2.18139	SlogP: 2.8349	Reactive groups: 0

Topological Properties
Globularity: 0.0324051	Sterimol/B1: 2.27651	Sterimol/B2: 3.24056	Sterimol/B3: 3.9094
Sterimol/B4: 5.7401	Sterimol/L: 18.5241

Surface and Volume Properties
Accessible surface: 561.75	Positive charged surface: 370.302	Negative charged surface: 191.448	Volume: 286.25
Hydrophobic surface: 380.258	Hydrophilic surface: 181.492

Pharmacophoric Properties
Hydrogen bond donors: 2	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.