MMsINC Database Search


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

MMsINC code: MMs00004869

Type: Neutral
Formula: C₁₂H₉NO₂

SMILES:

O=C\C(=C\O)\c1c2c(ncc1)cccc2

InChI:

InChI=1/C12H9NO2/c14-7-9(8-15)10-5-6-13-12-4-2-1-3-11(10)12/h1-8,14H/b9-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5527 kcal/mol

Physical Properties
Molecular Weight: 199.209 g/mol	logS: -1.87022	SlogP: 2.3326	Reactive groups: 1

Topological Properties
Globularity: 0.125271	Sterimol/B1: 2.56124	Sterimol/B2: 3.10748	Sterimol/B3: 4.27517
Sterimol/B4: 7.2737	Sterimol/L: 11.281

Surface and Volume Properties
Accessible surface: 389.817	Positive charged surface: 234.347	Negative charged surface: 151.631	Volume: 190
Hydrophobic surface: 270.793	Hydrophilic surface: 119.024

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

MMs00004870
ACROSORGANICS-ZINC00153877