MMsINC Database Search


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MMsINC code: MMs02099691

Type: Neutral
Formula: C₁₇H₁₂ClF₃N₄

SMILES:

Clc1ccc(cc1)CNc1nc(nc(c1)C(F)(F)F)-c1ncccc1

InChI:

InChI=1/C17H12ClF3N4/c18-12-6-4-11(5-7-12)10-23-15-9-14(17(19,20)21)24-16(25-15)13-3-1-2-8-22-13/h1-9H,10H2,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7657 kcal/mol

Physical Properties
Molecular Weight: 364.758 g/mol	logS: -5.50344	SlogP: 5.4008	Reactive groups: 0

Topological Properties
Globularity: 0.0462335	Sterimol/B1: 3.61766	Sterimol/B2: 3.6196	Sterimol/B3: 4.32312
Sterimol/B4: 7.09339	Sterimol/L: 17.8653

Surface and Volume Properties
Accessible surface: 594.324	Positive charged surface: 272.391	Negative charged surface: 321.933	Volume: 305.375
Hydrophobic surface: 415.881	Hydrophilic surface: 178.443

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.