MMsINC Database Search


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

MMsINC code: MMs00123119

Type: Neutral
Formula: C₁₇H₁₃ClN₂O₂

SMILES:

Clc1ccc(NC(=O)c2ccc3c(cccc3)c2O)cc1N

InChI:

InChI=1/C17H13ClN2O2/c18-14-8-6-11(9-15(14)19)20-17(22)13-7-5-10-3-1-2-4-12(10)16(13)21/h1-9,21H,19H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.206 kcal/mol

Physical Properties
Molecular Weight: 312.756 g/mol	logS: -5.32597	SlogP: 4.0333	Reactive groups: 0

Topological Properties
Globularity: 0.019178	Sterimol/B1: 2.58198	Sterimol/B2: 3.0271	Sterimol/B3: 4.06086
Sterimol/B4: 4.24543	Sterimol/L: 17.7018

Surface and Volume Properties
Accessible surface: 533.201	Positive charged surface: 272.346	Negative charged surface: 250.04	Volume: 280.75
Hydrophobic surface: 410.672	Hydrophilic surface: 122.529

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.