MMsINC Database Search


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

MMsINC code: MMs00783567

Type: Neutral
Formula: C₁₅H₁₅ClN₂O₂

SMILES:

Clc1cc(OC(CC)C(=O)Nc2ncccc2)ccc1

InChI:

InChI=1/C15H15ClN2O2/c1-2-13(20-12-7-5-6-11(16)10-12)15(19)18-14-8-3-4-9-17-14/h3-10,13H,2H2,1H3,(H,17,18,19)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1424 kcal/mol

Physical Properties
Molecular Weight: 290.75 g/mol	logS: -3.74808	SlogP: 3.5311	Reactive groups: 0

Topological Properties
Globularity: 0.0677974	Sterimol/B1: 2.4089	Sterimol/B2: 2.74002	Sterimol/B3: 4.70085
Sterimol/B4: 7.13231	Sterimol/L: 16.198

Surface and Volume Properties
Accessible surface: 526.413	Positive charged surface: 293.534	Negative charged surface: 232.879	Volume: 271
Hydrophobic surface: 448.399	Hydrophilic surface: 78.014

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.