MMsINC Database Search


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

MMsINC code: MMs02115365

Type: Neutral
Formula: C₁₅H₁₄N₂O₃

SMILES:

O(C(C)C=1NC(=O)C(=CC=1)C#N)c1ccc(OC)cc1

InChI:

InChI=1/C15H14N2O3/c1-10(14-8-3-11(9-16)15(18)17-14)20-13-6-4-12(19-2)5-7-13/h3-8,10H,1-2H3,(H,17,18)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1215 kcal/mol

Physical Properties
Molecular Weight: 270.288 g/mol	logS: -3.59841	SlogP: 1.92618	Reactive groups: 0

Topological Properties
Globularity: 0.0732364	Sterimol/B1: 2.3224	Sterimol/B2: 2.36417	Sterimol/B3: 5.24981
Sterimol/B4: 5.36597	Sterimol/L: 17.8321

Surface and Volume Properties
Accessible surface: 512.502	Positive charged surface: 304.762	Negative charged surface: 207.739	Volume: 256.5
Hydrophobic surface: 340.403	Hydrophilic surface: 172.099

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.