MMsINC Database Search


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MMsINC code: MMs00117463

Type: Neutral
Formula: C₁₆H₁₄Cl₂N₂O

SMILES:

Clc1cc(Cl)ccc1Cn1c2c(nc1C(O)C)cccc2

InChI:

InChI=1/C16H14Cl2N2O/c1-10(21)16-19-14-4-2-3-5-15(14)20(16)9-11-6-7-12(17)8-13(11)18/h2-8,10,21H,9H2,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2062 kcal/mol

Physical Properties
Molecular Weight: 321.207 g/mol	logS: -4.86512	SlogP: 4.8066	Reactive groups: 0

Topological Properties
Globularity: 0.164932	Sterimol/B1: 2.29364	Sterimol/B2: 3.04929	Sterimol/B3: 4.43523
Sterimol/B4: 8.87358	Sterimol/L: 13.5838

Surface and Volume Properties
Accessible surface: 513.79	Positive charged surface: 241.969	Negative charged surface: 271.821	Volume: 284.5
Hydrophobic surface: 421.796	Hydrophilic surface: 91.994

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.