MMsINC Database Search


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MMsINC code: MMs02121812

Type: Neutral
Formula: C₁₆H₁₂ClF₃N₄O₂

SMILES:

Clc1cc(cnc1N1N=C(N(c2ccc(OC)cc2)C1=O)C)C(F)(F)F

InChI:

InChI=1/C16H12ClF3N4O2/c1-9-22-24(14-13(17)7-10(8-21-14)16(18,19)20)15(25)23(9)11-3-5-12(26-2)6-4-11/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.499 kcal/mol

Physical Properties
Molecular Weight: 384.745 g/mol	logS: -4.68461	SlogP: 4.8539	Reactive groups: 0

Topological Properties
Globularity: 0.0401103	Sterimol/B1: 2.39435	Sterimol/B2: 3.44911	Sterimol/B3: 3.457
Sterimol/B4: 7.09363	Sterimol/L: 18.4185

Surface and Volume Properties
Accessible surface: 578.269	Positive charged surface: 295.733	Negative charged surface: 282.536	Volume: 305.25
Hydrophobic surface: 405.585	Hydrophilic surface: 172.684

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.