MMsINC Database Search


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MMsINC code: MMs02611762

Type: Neutral
Formula: C₁₆H₁₃ClF₃N₃O

SMILES:

Clc1cc(ccc1)CN1CCN(c2ncc(cc2)C(F)(F)F)C1=O

InChI:

InChI=1/C16H13ClF3N3O/c17-13-3-1-2-11(8-13)10-22-6-7-23(15(22)24)14-5-4-12(9-21-14)16(18,19)20/h1-5,8-9H,6-7,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1803 kcal/mol

Physical Properties
Molecular Weight: 355.747 g/mol	logS: -3.97691	SlogP: 4.7739	Reactive groups: 0

Topological Properties
Globularity: 0.0742792	Sterimol/B1: 2.55674	Sterimol/B2: 3.85766	Sterimol/B3: 4.26351
Sterimol/B4: 6.94164	Sterimol/L: 16.5119

Surface and Volume Properties
Accessible surface: 552.248	Positive charged surface: 271.617	Negative charged surface: 280.632	Volume: 294.75
Hydrophobic surface: 399.275	Hydrophilic surface: 152.973

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.