MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02106519

Type: Neutral
Formula: C₁₆H₁₂ClF₃N₄O₂

SMILES:

Clc1cc(cnc1NCCN1C(=O)c2c(cccc2N)C1=O)C(F)(F)F

InChI:

InChI=1/C16H12ClF3N4O2/c17-10-6-8(16(18,19)20)7-23-13(10)22-4-5-24-14(25)9-2-1-3-11(21)12(9)15(24)26/h1-3,6-7H,4-5,21H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7248 kcal/mol

Physical Properties
Molecular Weight: 384.745 g/mol	logS: -4.09037	SlogP: 3.3556	Reactive groups: 0

Topological Properties
Globularity: 0.0790485	Sterimol/B1: 3.01577	Sterimol/B2: 3.43469	Sterimol/B3: 5.49278
Sterimol/B4: 5.70293	Sterimol/L: 17.3985

Surface and Volume Properties
Accessible surface: 585.54	Positive charged surface: 283.422	Negative charged surface: 302.118	Volume: 304.375
Hydrophobic surface: 332.002	Hydrophilic surface: 253.538

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.