MMsINC Database Search


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

MMsINC code: MMs01753166

Type: Neutral
Formula: C₁₁H₁₀N₂O₂

SMILES:

O=C(Nc1ccccc1C#N)\C=C(/O)\C

InChI:

InChI=1/C11H10N2O2/c1-8(14)6-11(15)13-10-5-3-2-4-9(10)7-12/h2-6,14H,1H3,(H,13,15)/b8-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8183 kcal/mol

Physical Properties
Molecular Weight: 202.213 g/mol	logS: -2.12516	SlogP: 1.95858	Reactive groups: 0

Topological Properties
Globularity: 0.0157517	Sterimol/B1: 2.29307	Sterimol/B2: 2.53976	Sterimol/B3: 4.37959
Sterimol/B4: 5.37859	Sterimol/L: 13.2725

Surface and Volume Properties
Accessible surface: 413.301	Positive charged surface: 218.167	Negative charged surface: 195.134	Volume: 192.625
Hydrophobic surface: 275.437	Hydrophilic surface: 137.864

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

MMs01753168 IBS-ZINC00547898	MMs01753167 IBS-ZINC00547898	MMs01753169 IBS-ZINC00547898
MMs01753170 IBS-ZINC00547898