MMsINC Database Search


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

MMsINC code: MMs02364829

Type: Neutral
Formula: C₁₀H₁₄N₂O₂

SMILES:

Oc1cc(NC(=O)NC(C)C)ccc1

InChI:

InChI=1/C10H14N2O2/c1-7(2)11-10(14)12-8-4-3-5-9(13)6-8/h3-7,13H,1-2H3,(H2,11,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.7216 kcal/mol

Physical Properties
Molecular Weight: 194.234 g/mol	logS: -1.72066	SlogP: 1.9221	Reactive groups: 0

Topological Properties
Globularity: 0.0717776	Sterimol/B1: 2.4757	Sterimol/B2: 3.92853	Sterimol/B3: 4.36544
Sterimol/B4: 4.53003	Sterimol/L: 13.3242

Surface and Volume Properties
Accessible surface: 420.312	Positive charged surface: 279.021	Negative charged surface: 141.291	Volume: 193.375
Hydrophobic surface: 269.881	Hydrophilic surface: 150.431

Pharmacophoric Properties
Hydrogen bond donors: 3	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.