MMsINC Database Search


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MMsINC code: MMs00112590

Type: Neutral
Formula: C₁₆H₁₂Cl₂N₂O₂

SMILES:

Clc1cc(N2C(=O)C(Nc3cc(Cl)ccc3)CC2=O)ccc1

InChI:

InChI=1/C16H12Cl2N2O2/c17-10-3-1-5-12(7-10)19-14-9-15(21)20(16(14)22)13-6-2-4-11(18)8-13/h1-8,14,19H,9H2/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1402 kcal/mol

Physical Properties
Molecular Weight: 335.19 g/mol	logS: -4.95843	SlogP: 3.7374	Reactive groups: 0

Topological Properties
Globularity: 0.116114	Sterimol/B1: 2.89414	Sterimol/B2: 3.15882	Sterimol/B3: 5.68033
Sterimol/B4: 5.92336	Sterimol/L: 15.6161

Surface and Volume Properties
Accessible surface: 545.545	Positive charged surface: 227.202	Negative charged surface: 318.344	Volume: 288.5
Hydrophobic surface: 465.881	Hydrophilic surface: 79.664

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.