MMsINC Database Search


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

MMsINC code: MMs03263353

Type: Neutral
Formula: C₁₇H₁₆N₂O₃

SMILES:

Oc1c(cccc1C)C(=O)NNC(=O)\C=C\c1ccccc1

InChI:

InChI=1/C17H16N2O3/c1-12-6-5-9-14(16(12)21)17(22)19-18-15(20)11-10-13-7-3-2-4-8-13/h2-11,21H,1H3,(H,18,20)(H,19,22)/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3341 kcal/mol

Physical Properties
Molecular Weight: 296.326 g/mol	logS: -3.88774	SlogP: 2.17502	Reactive groups: 0

Topological Properties
Globularity: 0.00219038	Sterimol/B1: 2.08362	Sterimol/B2: 2.50477	Sterimol/B3: 3.01809
Sterimol/B4: 5.67357	Sterimol/L: 19.5227

Surface and Volume Properties
Accessible surface: 560.665	Positive charged surface: 301.797	Negative charged surface: 258.867	Volume: 284.625
Hydrophobic surface: 426.796	Hydrophilic surface: 133.869

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

Ions/Tautomers related molecules: no related molecules available.