MMsINC Database Search


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MMsINC code: MMs00058339

Type: Neutral
Formula: C₁₆H₁₆Cl₃N₃O₂

SMILES:

ClC(Cl)(Cl)C(Oc1nc(ncc1)C(C)C)NC(=O)c1ccccc1

InChI:

InChI=1/C16H16Cl3N3O2/c1-10(2)13-20-9-8-12(21-13)24-15(16(17,18)19)22-14(23)11-6-4-3-5-7-11/h3-10,15H,1-2H3,(H,22,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0231 kcal/mol

Physical Properties
Molecular Weight: 388.682 g/mol	logS: -5.27417	SlogP: 4.525	Reactive groups: 0

Topological Properties
Globularity: 0.198814	Sterimol/B1: 2.39744	Sterimol/B2: 3.80917	Sterimol/B3: 4.76139
Sterimol/B4: 10.041	Sterimol/L: 12.1828

Surface and Volume Properties
Accessible surface: 584.371	Positive charged surface: 271.745	Negative charged surface: 312.626	Volume: 333.75
Hydrophobic surface: 353.292	Hydrophilic surface: 231.079

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.