MMsINC Database Search


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MMsINC code: MMs02325198

Type: Neutral
Formula: C₁₃H₁₀F₃N₅

SMILES:

FC(F)(F)c1nc(nc2n(cnc12)Cc1ccccc1)N

InChI:

InChI=1/C13H10F3N5/c14-13(15,16)10-9-11(20-12(17)19-10)21(7-18-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,17,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7819 kcal/mol

Physical Properties
Molecular Weight: 293.252 g/mol	logS: -4.66594	SlogP: 3.0535	Reactive groups: 0

Topological Properties
Globularity: 0.131417	Sterimol/B1: 2.66784	Sterimol/B2: 4.33059	Sterimol/B3: 5.12103
Sterimol/B4: 5.30084	Sterimol/L: 13.2718

Surface and Volume Properties
Accessible surface: 480.3	Positive charged surface: 257.571	Negative charged surface: 222.729	Volume: 240.375
Hydrophobic surface: 252.109	Hydrophilic surface: 228.191

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

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Ions/Tautomers related molecules: no related molecules available.