MMsINC Database Search


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

MMsINC code: MMs00046227

Type: Neutral
Formula: C₁₄H₉NO₂

SMILES:

OC(=O)c1cc(cnc1)C#Cc1ccccc1

InChI:

InChI=1/C14H9NO2/c16-14(17)13-8-12(9-15-10-13)7-6-11-4-2-1-3-5-11/h1-5,8-10H,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6053 kcal/mol

Physical Properties
Molecular Weight: 223.231 g/mol	logS: -2.76584	SlogP: 2.17961	Reactive groups: 0

Topological Properties
Globularity: 2.71339e-07	Sterimol/B1: 2.09938	Sterimol/B2: 2.10002	Sterimol/B3: 3.70778
Sterimol/B4: 4.71269	Sterimol/L: 15.7572

Surface and Volume Properties
Accessible surface: 461.197	Positive charged surface: 260.621	Negative charged surface: 200.576	Volume: 219.75
Hydrophobic surface: 349.512	Hydrophilic surface: 111.685

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00046228
APOLLO-ZINC00161474