MMsINC Database Search


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

NCID-ZINC05012706

MMsINC code: MMs02428116

Type: Tautomer
Formula: C₉H₉NO₂

SMILES:

O=C(CC(=O)C)c1cccnc1

InChI:

InChI=1/C9H9NO2/c1-7(11)5-9(12)8-3-2-4-10-6-8/h2-4,6H,5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9409 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 163.176 g/mol	logS: -0.65228	SlogP: 1.2434	Reactive groups: 1

Topological Properties
Globularity: 0.0176984	Sterimol/B1: 2.37579	Sterimol/B2: 2.3758	Sterimol/B3: 3.26328
Sterimol/B4: 3.87719	Sterimol/L: 12.2145

Surface and Volume Properties
Accessible surface: 354.587	Positive charged surface: 231.883	Negative charged surface: 122.704	Volume: 160.25
Hydrophobic surface: 271.457	Hydrophilic surface: 83.13

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:

Parent related molecule:

MMs02428115
NCID-ZINC05012706