MMsINC Database Search


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

MMsINC code: MMs00616190

Type: Neutral
Formula: C₁₇H₁₃ClN₂O₂

SMILES:

Clc1cc(NC(=O)c2c(noc2C)-c2ccccc2)ccc1

InChI:

InChI=1/C17H13ClN2O2/c1-11-15(16(20-22-11)12-6-3-2-4-7-12)17(21)19-14-9-5-8-13(18)10-14/h2-10H,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6018 kcal/mol

Physical Properties
Molecular Weight: 312.756 g/mol	logS: -5.44408	SlogP: 4.55572	Reactive groups: 0

Topological Properties
Globularity: 0.0852159	Sterimol/B1: 2.46015	Sterimol/B2: 3.07455	Sterimol/B3: 4.70357
Sterimol/B4: 9.2981	Sterimol/L: 14.2103

Surface and Volume Properties
Accessible surface: 541.169	Positive charged surface: 232.328	Negative charged surface: 308.841	Volume: 284.375
Hydrophobic surface: 478.732	Hydrophilic surface: 62.437

Pharmacophoric Properties
Hydrogen bond donors: 1	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.