MMsINC Database Search


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MMsINC code: MMs00346892

Type: Tautomer
Formula: C₁₇H₁₇F₃N₆

SMILES:

FC(F)(F)c1n2N=C(N3CCN(CC3)Cc3ccccc3)C=Cc2nn1

InChI:

InChI=1/C17H17F3N6/c18-17(19,20)16-22-21-14-6-7-15(23-26(14)16)25-10-8-24(9-11-25)12-13-4-2-1-3-5-13/h1-7H,8-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9886 kcal/mol

Physical Properties
Molecular Weight: 362.359 g/mol	logS: -3.3137	SlogP: 2.881	Reactive groups: 0

Topological Properties
Globularity: 0.0486157	Sterimol/B1: 2.68723	Sterimol/B2: 3.59976	Sterimol/B3: 4.07743
Sterimol/B4: 6.35535	Sterimol/L: 16.072

Surface and Volume Properties
Accessible surface: 579.714	Positive charged surface: 313.521	Negative charged surface: 266.193	Volume: 312
Hydrophobic surface: 392.729	Hydrophilic surface: 186.985

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

search links for this molecule:

Parent related molecule:

MMs00346891
ASINEX-ZINC04512549