MMsINC Database Search


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MMsINC code: MMs00304930

Type: Neutral
Formula: C₁₆H₁₇N₃O₂

SMILES:

O=C(NC(C)c1ccccc1)C(=O)NCc1ncccc1

InChI:

InChI=1/C16H17N3O2/c1-12(13-7-3-2-4-8-13)19-16(21)15(20)18-11-14-9-5-6-10-17-14/h2-10,12H,11H2,1H3,(H,18,20)(H,19,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.881 kcal/mol

Physical Properties
Molecular Weight: 283.331 g/mol	logS: -2.69347	SlogP: 1.9371	Reactive groups: 0

Topological Properties
Globularity: 0.0580808	Sterimol/B1: 2.10016	Sterimol/B2: 2.76176	Sterimol/B3: 4.34836
Sterimol/B4: 5.74714	Sterimol/L: 18.0179

Surface and Volume Properties
Accessible surface: 560.361	Positive charged surface: 341.389	Negative charged surface: 218.972	Volume: 279.625
Hydrophobic surface: 430.25	Hydrophilic surface: 130.111

Pharmacophoric Properties
Hydrogen bond donors: 2	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.