MMsINC Database Search


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MMsINC code: MMs02113300

Type: Tautomer
Formula: C₁₃H₉ClF₃N₅

SMILES:

Clc1cc(cnc1-n1cc(nc1C)-c1[nH]ncc1)C(F)(F)F

InChI:

InChI=1/C13H9ClF3N5/c1-7-20-11(10-2-3-19-21-10)6-22(7)12-9(14)4-8(5-18-12)13(15,16)17/h2-6H,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7721 kcal/mol

Physical Properties
Molecular Weight: 327.697 g/mol	logS: -3.34324	SlogP: 3.94952	Reactive groups: 0

Topological Properties
Globularity: 0.035434	Sterimol/B1: 2.14597	Sterimol/B2: 3.3178	Sterimol/B3: 3.39046
Sterimol/B4: 6.85948	Sterimol/L: 15.9793

Surface and Volume Properties
Accessible surface: 506.819	Positive charged surface: 233.972	Negative charged surface: 272.848	Volume: 258.125
Hydrophobic surface: 311.649	Hydrophilic surface: 195.17

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs02113299
KEYORGANICS-ZINC03133144