MMsINC Database Search


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MMsINC code: MMs00352430

Type: Neutral
Formula: C₁₆H₁₇N₃O₂

SMILES:

O(\N=C(/N)\c1ncccc1)C(=O)C(CC)c1ccccc1

InChI:

InChI=1/C16H17N3O2/c1-2-13(12-8-4-3-5-9-12)16(20)21-19-15(17)14-10-6-7-11-18-14/h3-11,13H,2H2,1H3,(H2,17,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.776 kcal/mol

Physical Properties
Molecular Weight: 283.331 g/mol	logS: -3.60147	SlogP: 2.4389	Reactive groups: 0

Topological Properties
Globularity: 0.0522999	Sterimol/B1: 2.21807	Sterimol/B2: 2.78532	Sterimol/B3: 4.24702
Sterimol/B4: 7.65806	Sterimol/L: 16.1548

Surface and Volume Properties
Accessible surface: 534.329	Positive charged surface: 342.197	Negative charged surface: 192.132	Volume: 277.75
Hydrophobic surface: 414.096	Hydrophilic surface: 120.233

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.