MMsINC Database Search


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

MMsINC code: MMs00010333

Type: Neutral
Formula: C₁₄H₉NO₂

SMILES:

O=C1c2c(N(C1=O)c1ccccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6954 kcal/mol

Physical Properties
Molecular Weight: 223.231 g/mol	logS: -3.75859	SlogP: 2.5476	Reactive groups: 0

Topological Properties
Globularity: 0.0925174	Sterimol/B1: 3.24973	Sterimol/B2: 3.39111	Sterimol/B3: 3.90204
Sterimol/B4: 5.44617	Sterimol/L: 12.5344

Surface and Volume Properties
Accessible surface: 422.126	Positive charged surface: 209.371	Negative charged surface: 212.755	Volume: 210
Hydrophobic surface: 330.733	Hydrophilic surface: 91.393

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.