MMsINC Database Search


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

MMsINC code: MMs02656664

Type: Neutral
Formula: C₉H₁₂N₂O₂

SMILES:

O(CC)c1ncccc1NC(=O)C

InChI:

InChI=1/C9H12N2O2/c1-3-13-9-8(11-7(2)12)5-4-6-10-9/h4-6H,3H2,1-2H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2553 kcal/mol

Physical Properties
Molecular Weight: 180.207 g/mol	logS: -1.02504	SlogP: 1.4387	Reactive groups: 0

Topological Properties
Globularity: 0.0342763	Sterimol/B1: 2.40805	Sterimol/B2: 2.4102	Sterimol/B3: 2.44855
Sterimol/B4: 7.22713	Sterimol/L: 11.7882

Surface and Volume Properties
Accessible surface: 401.134	Positive charged surface: 289.074	Negative charged surface: 112.06	Volume: 177.25
Hydrophobic surface: 312.137	Hydrophilic surface: 88.997

Pharmacophoric Properties
Hydrogen bond donors: 1	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.