MMsINC Database Search


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MMsINC code: MMs02677840

Type: Neutral
Formula: C₁₄H₁₁Cl₃N₂O

SMILES:

Clc1cc(NC(=O)NCc2ccc(Cl)cc2)ccc1Cl

InChI:

InChI=1/C14H11Cl3N2O/c15-10-3-1-9(2-4-10)8-18-14(20)19-11-5-6-12(16)13(17)7-11/h1-7H,8H2,(H2,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.9434 kcal/mol

Physical Properties
Molecular Weight: 329.614 g/mol	logS: -5.39896	SlogP: 5.2349	Reactive groups: 0

Topological Properties
Globularity: 0.0437578	Sterimol/B1: 2.62861	Sterimol/B2: 2.68224	Sterimol/B3: 4.06783
Sterimol/B4: 5.51271	Sterimol/L: 18.6048

Surface and Volume Properties
Accessible surface: 547.158	Positive charged surface: 223.01	Negative charged surface: 324.148	Volume: 274.375
Hydrophobic surface: 478.177	Hydrophilic surface: 68.981

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.