MMsINC Database Search


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MMsINC code: MMs00572086

Type: Neutral
Formula: C₁₃H₁₀F₃N₅

SMILES:

FC(F)(F)c1cc(Nc2ncnc3n(ncc23)C)ccc1

InChI:

InChI=1/C13H10F3N5/c1-21-12-10(6-19-21)11(17-7-18-12)20-9-4-2-3-8(5-9)13(14,15)16/h2-7H,1H3,(H,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9658 kcal/mol

Physical Properties
Molecular Weight: 293.252 g/mol	logS: -4.2171	SlogP: 3.7964	Reactive groups: 0

Topological Properties
Globularity: 0.0322021	Sterimol/B1: 2.91174	Sterimol/B2: 3.3787	Sterimol/B3: 3.81093
Sterimol/B4: 5.03721	Sterimol/L: 14.6129

Surface and Volume Properties
Accessible surface: 480.1	Positive charged surface: 281.113	Negative charged surface: 192.764	Volume: 240.875
Hydrophobic surface: 298.582	Hydrophilic surface: 181.518

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.