MMsINC Database Search


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MMsINC code: MMs00139937

Type: Neutral
Formula: C₁₅H₁₂Cl₂N₂O₃

SMILES:

Clc1ccc(cc1)C(=O)NNC(=O)COc1ccc(Cl)cc1

InChI:

InChI=1/C15H12Cl2N2O3/c16-11-3-1-10(2-4-11)15(21)19-18-14(20)9-22-13-7-5-12(17)6-8-13/h1-8H,9H2,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4661 kcal/mol

Physical Properties
Molecular Weight: 339.178 g/mol	logS: -5.1288	SlogP: 2.8334	Reactive groups: 0

Topological Properties
Globularity: 0.00191084	Sterimol/B1: 2.37469	Sterimol/B2: 2.37542	Sterimol/B3: 2.60773
Sterimol/B4: 5.29575	Sterimol/L: 21.1062

Surface and Volume Properties
Accessible surface: 571.524	Positive charged surface: 236.811	Negative charged surface: 334.714	Volume: 289.125
Hydrophobic surface: 462.956	Hydrophilic surface: 108.568

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.