MMsINC Database Search


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MMsINC code: MMs01366571

Type: Neutral
Formula: C₁₆H₁₇N₃O₃

SMILES:

o1nc(C)c(CN2C(=O)C(NC2=O)(C)c2ccccc2)c1C

InChI:

InChI=1/C16H17N3O3/c1-10-13(11(2)22-18-10)9-19-14(20)16(3,17-15(19)21)12-7-5-4-6-8-12/h4-8H,9H2,1-3H3,(H,17,21)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4275 kcal/mol

Physical Properties
Molecular Weight: 299.33 g/mol	logS: -3.17063	SlogP: 2.83654	Reactive groups: 0

Topological Properties
Globularity: 0.29666	Sterimol/B1: 2.57371	Sterimol/B2: 3.20703	Sterimol/B3: 5.89575
Sterimol/B4: 6.36144	Sterimol/L: 12.0622

Surface and Volume Properties
Accessible surface: 496.164	Positive charged surface: 276.812	Negative charged surface: 219.352	Volume: 280.625
Hydrophobic surface: 381.84	Hydrophilic surface: 114.324

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.