MMsINC Database Search


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MMsINC code: MMs00104626

Type: Neutral
Formula: C₁₆H₁₇N₃O₂

SMILES:

O1CCN(CC1)c1ccc(NC(=O)c2cccnc2)cc1

InChI:

InChI=1/C16H17N3O2/c20-16(13-2-1-7-17-12-13)18-14-3-5-15(6-4-14)19-8-10-21-11-9-19/h1-7,12H,8-11H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.191 kcal/mol

Physical Properties
Molecular Weight: 283.331 g/mol	logS: -2.31562	SlogP: 2.1705	Reactive groups: 0

Topological Properties
Globularity: 0.0254729	Sterimol/B1: 2.67033	Sterimol/B2: 2.87144	Sterimol/B3: 3.665
Sterimol/B4: 4.65546	Sterimol/L: 17.4963

Surface and Volume Properties
Accessible surface: 517.016	Positive charged surface: 374.07	Negative charged surface: 142.946	Volume: 272.875
Hydrophobic surface: 437.952	Hydrophilic surface: 79.064

Pharmacophoric Properties
Hydrogen bond donors: 1	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.