MMsINC Database Search


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MMsINC code: MMs01832808

Type: Tautomer
Formula: C₁₂H₁₂F₃N₅

SMILES:

FC(F)(F)c1nc2n(n1)CN(CN2)Cc1ccccc1

InChI:

InChI=1/C12H12F3N5/c13-12(14,15)10-17-11-16-7-19(8-20(11)18-10)6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9886 kcal/mol

Physical Properties
Molecular Weight: 283.257 g/mol	logS: -2.38959	SlogP: 2.9839	Reactive groups: 0

Topological Properties
Globularity: 0.0934299	Sterimol/B1: 2.85196	Sterimol/B2: 3.2478	Sterimol/B3: 4.14408
Sterimol/B4: 4.46134	Sterimol/L: 15.1361

Surface and Volume Properties
Accessible surface: 478.804	Positive charged surface: 247.893	Negative charged surface: 230.911	Volume: 233.875
Hydrophobic surface: 254.515	Hydrophilic surface: 224.289

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01832807
IBS-ZINC02325381