MMsINC Database Search


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

MMsINC code: MMs00370116

Type: Neutral
Formula: C₁₂H₁₅ClN₂O₂

SMILES:

Clc1ccc(cc1)C(=O)NNC(=O)CC(C)C

InChI:

InChI=1/C12H15ClN2O2/c1-8(2)7-11(16)14-15-12(17)9-3-5-10(13)6-4-9/h3-6,8H,7H2,1-2H3,(H,14,16)(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5047 kcal/mol

Physical Properties
Molecular Weight: 254.717 g/mol	logS: -3.78936	SlogP: 2.1471	Reactive groups: 0

Topological Properties
Globularity: 0.0216524	Sterimol/B1: 2.41955	Sterimol/B2: 2.75554	Sterimol/B3: 3.58093
Sterimol/B4: 5.30136	Sterimol/L: 17.0035

Surface and Volume Properties
Accessible surface: 490.847	Positive charged surface: 260.541	Negative charged surface: 230.306	Volume: 238.125
Hydrophobic surface: 357.93	Hydrophilic surface: 132.917

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.