MMsINC Database Search


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MMsINC code: MMs02328495

Type: Neutral
Formula: C₁₆H₁₉N₃O₂

SMILES:

O=C1NC(C(C)C)C(=O)NC1Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H19N3O2/c1-9(2)14-16(21)18-13(15(20)19-14)7-10-8-17-12-6-4-3-5-11(10)12/h3-6,8-9,13-14,17H,7H2,1-2H3,(H,18,21)(H,19,20)/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9397 kcal/mol

Physical Properties
Molecular Weight: 285.347 g/mol	logS: -2.93454	SlogP: 1.34957	Reactive groups: 0

Topological Properties
Globularity: 0.0671603	Sterimol/B1: 2.40809	Sterimol/B2: 4.35746	Sterimol/B3: 4.94478
Sterimol/B4: 4.95709	Sterimol/L: 15.1526

Surface and Volume Properties
Accessible surface: 503.22	Positive charged surface: 302.912	Negative charged surface: 196.049	Volume: 276.25
Hydrophobic surface: 315.927	Hydrophilic surface: 187.293

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.