MMsINC Database Search


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

MMsINC code: MMs00069174

Type: Neutral
Formula: C₁₅H₁₁ClN₂O₂

SMILES:

Clc1ccc(NCN2C(=O)c3c(cccc3)C2=O)cc1

InChI:

InChI=1/C15H11ClN2O2/c16-10-5-7-11(8-6-10)17-9-18-14(19)12-3-1-2-4-13(12)15(18)20/h1-8,17H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3642 kcal/mol

Physical Properties
Molecular Weight: 286.718 g/mol	logS: -3.96532	SlogP: 3.0056	Reactive groups: 0

Topological Properties
Globularity: 0.096071	Sterimol/B1: 2.86846	Sterimol/B2: 4.12707	Sterimol/B3: 4.25727
Sterimol/B4: 5.00387	Sterimol/L: 14.9264

Surface and Volume Properties
Accessible surface: 496.887	Positive charged surface: 243.866	Negative charged surface: 253.021	Volume: 254.25
Hydrophobic surface: 400.302	Hydrophilic surface: 96.585

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.