MMsINC Database Search


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

MMsINC code: MMs01667599

Type: Neutral
Formula: C₁₇H₁₂N₂O₃

SMILES:

O(CC(OCc1ccccc1C#N)=O)c1ccccc1C#N

InChI:

InChI=1/C17H12N2O3/c18-9-13-5-1-2-7-15(13)11-22-17(20)12-21-16-8-4-3-6-14(16)10-19/h1-8H,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.718 kcal/mol

Physical Properties
Molecular Weight: 292.294 g/mol	logS: -4.31319	SlogP: 2.81857	Reactive groups: 1

Topological Properties
Globularity: 0.00474935	Sterimol/B1: 2.37103	Sterimol/B2: 2.38083	Sterimol/B3: 2.56166
Sterimol/B4: 7.46833	Sterimol/L: 17.0522

Surface and Volume Properties
Accessible surface: 559.822	Positive charged surface: 289.333	Negative charged surface: 270.489	Volume: 279.75
Hydrophobic surface: 372.885	Hydrophilic surface: 186.937

Pharmacophoric Properties
Hydrogen bond donors: 0	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.