MMsINC Database Search


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

MMsINC code: MMs00335613

Type: Neutral
Formula: C₁₇H₁₂Cl₂N₂O

SMILES:

Clc1cc(Cl)ccc1\C=C\C1=Nc2c(N(C)C1=O)cccc2

InChI:

InChI=1/C17H12Cl2N2O/c1-21-16-5-3-2-4-14(16)20-15(17(21)22)9-7-11-6-8-12(18)10-13(11)19/h2-10H,1H3/b9-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0397 kcal/mol

Physical Properties
Molecular Weight: 331.202 g/mol	logS: -5.82776	SlogP: 4.7557	Reactive groups: 0

Topological Properties
Globularity: 0.00292945	Sterimol/B1: 2.10186	Sterimol/B2: 2.32438	Sterimol/B3: 2.51324
Sterimol/B4: 7.59414	Sterimol/L: 17.3814

Surface and Volume Properties
Accessible surface: 544.456	Positive charged surface: 247.221	Negative charged surface: 297.236	Volume: 292.5
Hydrophobic surface: 496.183	Hydrophilic surface: 48.273

Pharmacophoric Properties
Hydrogen bond donors: 0	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.