MMsINC Database Search


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MMsINC code: MMs00795414

Type: Neutral
Formula: C₁₆H₁₆Cl₃N₃O₃

SMILES:

ClC(Cl)(Cl)C(Nc1ncccc1)NC(=O)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C16H16Cl3N3O3/c1-24-11-7-6-10(9-12(11)25-2)14(23)22-15(16(17,18)19)21-13-5-3-4-8-20-13/h3-9,15H,1-2H3,(H,20,21)(H,22,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.897 kcal/mol

Physical Properties
Molecular Weight: 404.681 g/mol	logS: -4.56418	SlogP: 4.0569	Reactive groups: 0

Topological Properties
Globularity: 0.109417	Sterimol/B1: 2.99047	Sterimol/B2: 5.04	Sterimol/B3: 6.44058
Sterimol/B4: 6.7832	Sterimol/L: 15.8175

Surface and Volume Properties
Accessible surface: 628.136	Positive charged surface: 340.661	Negative charged surface: 287.474	Volume: 337.25
Hydrophobic surface: 401.442	Hydrophilic surface: 226.694

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.