MMsINC Database Search


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

MMsINC code: MMs00427456

Type: Neutral
Formula: C₁₄H₁₆ClN₃O₂

SMILES:

Clc1ccccc1-c1nc(on1)CNC(=O)C(C)(C)C

InChI:

InChI=1/C14H16ClN3O2/c1-14(2,3)13(19)16-8-11-17-12(18-20-11)9-6-4-5-7-10(9)15/h4-7H,8H2,1-3H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0512 kcal/mol

Physical Properties
Molecular Weight: 293.754 g/mol	logS: -4.67682	SlogP: 3.3187	Reactive groups: 0

Topological Properties
Globularity: 0.0679075	Sterimol/B1: 3.42792	Sterimol/B2: 3.66158	Sterimol/B3: 4.08513
Sterimol/B4: 4.43022	Sterimol/L: 16.3176

Surface and Volume Properties
Accessible surface: 531.332	Positive charged surface: 289.095	Negative charged surface: 242.237	Volume: 269.25
Hydrophobic surface: 400.412	Hydrophilic surface: 130.92

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.