MMsINC Database Search


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

MMsINC code: MMs03367723

Type: Neutral
Formula: C₁₄H₉ClN₂O₂

SMILES:

Clc1cc2c(cc1)C(=O)N(c1cccnc1C)C2=O

InChI:

InChI=1/C14H9ClN2O2/c1-8-12(3-2-6-16-8)17-13(18)10-5-4-9(15)7-11(10)14(17)19/h2-7H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5608 kcal/mol

Physical Properties
Molecular Weight: 272.691 g/mol	logS: -3.54813	SlogP: 2.84402	Reactive groups: 0

Topological Properties
Globularity: 0.134477	Sterimol/B1: 2.23214	Sterimol/B2: 3.99495	Sterimol/B3: 4
Sterimol/B4: 6.1403	Sterimol/L: 14.834

Surface and Volume Properties
Accessible surface: 460.637	Positive charged surface: 221.723	Negative charged surface: 238.913	Volume: 238.75
Hydrophobic surface: 380.769	Hydrophilic surface: 79.868

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.