MMsINC Database Search


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

MMsINC code: MMs02376325

Type: Neutral
Formula: C₉H₁₀N₂O₂

SMILES:

O=C(Nc1ccccc1)CNC=O

InChI:

InChI=1/C9H10N2O2/c12-7-10-6-9(13)11-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,10,12)(H,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8223 kcal/mol

Physical Properties
Molecular Weight: 178.191 g/mol	logS: -1.65582	SlogP: 0.3711	Reactive groups: 0

Topological Properties
Globularity: 0.0210328	Sterimol/B1: 2.29075	Sterimol/B2: 2.82438	Sterimol/B3: 3.41231
Sterimol/B4: 4.33633	Sterimol/L: 13.2887

Surface and Volume Properties
Accessible surface: 380.055	Positive charged surface: 244.534	Negative charged surface: 135.521	Volume: 169.625
Hydrophobic surface: 243.2	Hydrophilic surface: 136.855

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.