MMsINC Database Search


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

MMsINC code: MMs00479139

Type: Neutral
Formula: C₁₅H₈N₂O₂

SMILES:

O=C1c2c(-c3n4c(nc3C1=O)C=CC=C4)cccc2

InChI:

InChI=1/C15H8N2O2/c18-14-10-6-2-1-5-9(10)13-12(15(14)19)16-11-7-3-4-8-17(11)13/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5977 kcal/mol

Physical Properties
Molecular Weight: 248.241 g/mol	logS: -3.92248	SlogP: 2.4266	Reactive groups: 0

Topological Properties
Globularity: 0.00727832	Sterimol/B1: 2.21956	Sterimol/B2: 2.55525	Sterimol/B3: 2.71569
Sterimol/B4: 7.74549	Sterimol/L: 12.8094

Surface and Volume Properties
Accessible surface: 426.864	Positive charged surface: 190.505	Negative charged surface: 236.36	Volume: 223.25
Hydrophobic surface: 311.832	Hydrophilic surface: 115.032

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.