MMsINC Database Search


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

MMsINC code: MMs01989455

Type: Neutral
Formula: C₁₀H₈N₂O₂

SMILES:

OC(=O)c1cc(-n2cccc2)cnc1

InChI:

InChI=1/C10H8N2O2/c13-10(14)8-5-9(7-11-6-8)12-3-1-2-4-12/h1-7H,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5457 kcal/mol

Physical Properties
Molecular Weight: 188.186 g/mol	logS: -0.25723	SlogP: 1.5705	Reactive groups: 0

Topological Properties
Globularity: 5.74991e-07	Sterimol/B1: 2.09913	Sterimol/B2: 2.09947	Sterimol/B3: 2.60714
Sterimol/B4: 5.36698	Sterimol/L: 12.8138

Surface and Volume Properties
Accessible surface: 368.896	Positive charged surface: 203.157	Negative charged surface: 165.738	Volume: 175.75
Hydrophobic surface: 220.104	Hydrophilic surface: 148.792

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

MMs01989456
IFLAB-ZINC02456126