MMsINC Database Search


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

MMsINC code: MMs02155401

Type: Neutral
Formula: C₁₉H₁₄N₂O₂

SMILES:

Oc1ccccc1C=1NC(=O)C(C#N)=C(C=1)c1ccc(cc1)C

InChI:

InChI=1/C19H14N2O2/c1-12-6-8-13(9-7-12)15-10-17(21-19(23)16(15)11-20)14-4-2-3-5-18(14)22/h2-10,22H,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7663 kcal/mol

Physical Properties
Molecular Weight: 302.333 g/mol	logS: -5.03346	SlogP: 3.1487	Reactive groups: 0

Topological Properties
Globularity: 0.0869171	Sterimol/B1: 2.69524	Sterimol/B2: 3.58219	Sterimol/B3: 3.67572
Sterimol/B4: 7.30535	Sterimol/L: 15.6568

Surface and Volume Properties
Accessible surface: 548.306	Positive charged surface: 304.202	Negative charged surface: 244.104	Volume: 293.375
Hydrophobic surface: 384.345	Hydrophilic surface: 163.961

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

Ions/Tautomers related molecules: no related molecules available.