MMsINC Database Search


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MMsINC code: MMs00466343

Type: Neutral
Formula: C₁₆H₁₇N₃O₂

SMILES:

O=C1N(CC(=O)N2CCc3c([nH]c4c3cccc4)C12C)C

InChI:

InChI=1/C16H17N3O2/c1-16-14-11(10-5-3-4-6-12(10)17-14)7-8-19(16)13(20)9-18(2)15(16)21/h3-6,17H,7-9H2,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.779 kcal/mol

Physical Properties
Molecular Weight: 283.331 g/mol	logS: -2.59434	SlogP: 1.55127	Reactive groups: 0

Topological Properties
Globularity: 0.147323	Sterimol/B1: 1.969	Sterimol/B2: 4.52115	Sterimol/B3: 4.76538
Sterimol/B4: 5.75397	Sterimol/L: 13.2414

Surface and Volume Properties
Accessible surface: 484.013	Positive charged surface: 329.628	Negative charged surface: 149.514	Volume: 268.25
Hydrophobic surface: 393.475	Hydrophilic surface: 90.538

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.