MMsINC Database Search


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

MMsINC code: MMs00635609

Type: Neutral
Formula: C₁₃H₁₅ClN₂O

SMILES:

Clc1ccc(cc1)-c1nc(on1)CC(C)(C)C

InChI:

InChI=1/C13H15ClN2O/c1-13(2,3)8-11-15-12(16-17-11)9-4-6-10(14)7-5-9/h4-7H,8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1094 kcal/mol

Physical Properties
Molecular Weight: 250.729 g/mol	logS: -5.82592	SlogP: 3.97857	Reactive groups: 0

Topological Properties
Globularity: 0.0614168	Sterimol/B1: 2.40889	Sterimol/B2: 2.69426	Sterimol/B3: 4.26508
Sterimol/B4: 5.09718	Sterimol/L: 15.418

Surface and Volume Properties
Accessible surface: 478.415	Positive charged surface: 253.057	Negative charged surface: 225.358	Volume: 239.125
Hydrophobic surface: 385.85	Hydrophilic surface: 92.565

Pharmacophoric Properties
Hydrogen bond donors: 0	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.