MMsINC Database Search


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

MMsINC code: MMs03004194

Type: Neutral
Formula: C₉H₁₀N₂O₂

SMILES:

O=C(N)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C9H10N2O2/c1-6(12)11-8-4-2-7(3-5-8)9(10)13/h2-5H,1H3,(H2,10,13)(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.433 kcal/mol

Physical Properties
Molecular Weight: 178.191 g/mol	logS: -1.84645	SlogP: 0.7439	Reactive groups: 0

Topological Properties
Globularity: 0.0155656	Sterimol/B1: 2.5475	Sterimol/B2: 2.55074	Sterimol/B3: 2.92057
Sterimol/B4: 4.46267	Sterimol/L: 12.7309

Surface and Volume Properties
Accessible surface: 373.796	Positive charged surface: 222.537	Negative charged surface: 151.259	Volume: 168.625
Hydrophobic surface: 214.953	Hydrophilic surface: 158.843

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.