MMsINC Database Search


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MMsINC code: MMs02799333

Type: Neutral
Formula: C₁₆H₁₇N₃O₃

SMILES:

O(C)c1ccc(cc1)C(=O)Nc1ncc(NC(=O)CC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9728 kcal/mol

Physical Properties
Molecular Weight: 299.33 g/mol	logS: -2.86959	SlogP: 2.691	Reactive groups: 0

Topological Properties
Globularity: 0.0120239	Sterimol/B1: 2.4786	Sterimol/B2: 2.48928	Sterimol/B3: 3.48375
Sterimol/B4: 5.26814	Sterimol/L: 20.4376

Surface and Volume Properties
Accessible surface: 559.25	Positive charged surface: 387.592	Negative charged surface: 171.658	Volume: 282.75
Hydrophobic surface: 429.406	Hydrophilic surface: 129.844

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.