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MMsINC code: MMs02294271

Type: Tautomer
Formula: C₁₁H₁₄N₂O₂

SMILES:

O=C(CC(=O)NCc1nc(ccc1)C)C

InChI:

InChI=1/C11H14N2O2/c1-8-4-3-5-10(13-8)7-12-11(15)6-9(2)14/h3-5H,6-7H2,1-2H3,(H,12,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2846 kcal/mol

Physical Properties
Molecular Weight: 206.245 g/mol	logS: -0.95981	SlogP: 1.25172	Reactive groups: 1

Topological Properties
Globularity: 0.0613953	Sterimol/B1: 2.28558	Sterimol/B2: 3.10652	Sterimol/B3: 3.35327
Sterimol/B4: 6.12041	Sterimol/L: 14.6072

Surface and Volume Properties
Accessible surface: 453.358	Positive charged surface: 294.403	Negative charged surface: 158.955	Volume: 206.5
Hydrophobic surface: 356.879	Hydrophilic surface: 96.479

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

search links for this molecule:

Parent related molecule:

MMs02294268
NCID-ZINC01655671