MMsINC Database Search


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MMsINC code: MMs02688124

Type: Neutral
Formula: C₁₃H₁₉N₃O₂

SMILES:

O=C(NC(C)C)c1ccc(nc1)C(=O)NC(C)C

InChI:

InChI=1/C13H19N3O2/c1-8(2)15-12(17)10-5-6-11(14-7-10)13(18)16-9(3)4/h5-9H,1-4H3,(H,15,17)(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3794 kcal/mol

Physical Properties
Molecular Weight: 249.314 g/mol	logS: -1.88076	SlogP: 1.358	Reactive groups: 0

Topological Properties
Globularity: 0.0413817	Sterimol/B1: 2.24498	Sterimol/B2: 2.48654	Sterimol/B3: 4.00829
Sterimol/B4: 6.24648	Sterimol/L: 16.0917

Surface and Volume Properties
Accessible surface: 520.098	Positive charged surface: 354.631	Negative charged surface: 165.467	Volume: 252.5
Hydrophobic surface: 342.15	Hydrophilic surface: 177.948

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.