MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00537036

Type: Tautomer
Formula: C₁₇H₁₆N₂O₃

SMILES:

O=C(\C=C(\O)/c1ccc(cc1C)C)C(=O)Nc1ncccc1

InChI:

InChI=1/C17H16N2O3/c1-11-6-7-13(12(2)9-11)14(20)10-15(21)17(22)19-16-5-3-4-8-18-16/h3-10,20H,1-2H3,(H,18,19,22)/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4075 kcal/mol

Physical Properties
Molecular Weight: 296.326 g/mol	logS: -3.86708	SlogP: 2.80514	Reactive groups: 1

Topological Properties
Globularity: 0.0753748	Sterimol/B1: 2.23605	Sterimol/B2: 3.52969	Sterimol/B3: 4.65683
Sterimol/B4: 8.01763	Sterimol/L: 16.4239

Surface and Volume Properties
Accessible surface: 541.171	Positive charged surface: 335.863	Negative charged surface: 205.308	Volume: 283.875
Hydrophobic surface: 422.081	Hydrophilic surface: 119.09

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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:

MMs00537034
CHEMBLOCK-ZINC03138385