MMsINC Database Search


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MMsINC code: MMs00590841

Type: Neutral
Formula: C₁₄H₁₂Cl₂N₂O

SMILES:

Clc1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1C

InChI:

InChI=1/C14H12Cl2N2O/c1-9-2-5-12(8-13(9)16)18-14(19)17-11-6-3-10(15)4-7-11/h2-8H,1H3,(H2,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9107 kcal/mol

Physical Properties
Molecular Weight: 295.169 g/mol	logS: -4.8811	SlogP: 4.94582	Reactive groups: 0

Topological Properties
Globularity: 0.0310585	Sterimol/B1: 2.89702	Sterimol/B2: 3.3456	Sterimol/B3: 3.63287
Sterimol/B4: 4.9589	Sterimol/L: 16.4103

Surface and Volume Properties
Accessible surface: 516.294	Positive charged surface: 238.679	Negative charged surface: 277.615	Volume: 260
Hydrophobic surface: 456.253	Hydrophilic surface: 60.041

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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

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Ions/Tautomers related molecules: no related molecules available.