MMsINC Database Search


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MMsINC code: MMs01678119

Type: Neutral
Formula: C₁₅H₁₂F₃N₅

SMILES:

FC(F)(F)c1c2c(nc(c1)-c1ccc(cc1)C)nc(nc2N)N

InChI:

InChI=1/C15H12F3N5/c1-7-2-4-8(5-3-7)10-6-9(15(16,17)18)11-12(19)22-14(20)23-13(11)21-10/h2-6H,1H3,(H4,19,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3667 kcal/mol

Physical Properties
Molecular Weight: 319.29 g/mol	logS: -6.39375	SlogP: 3.49492	Reactive groups: 0

Topological Properties
Globularity: 0.0103286	Sterimol/B1: 2.54514	Sterimol/B2: 2.713	Sterimol/B3: 5.10088
Sterimol/B4: 5.57445	Sterimol/L: 14.8155

Surface and Volume Properties
Accessible surface: 499.887	Positive charged surface: 261.193	Negative charged surface: 229.915	Volume: 264.25
Hydrophobic surface: 230.389	Hydrophilic surface: 269.498

Pharmacophoric Properties
Hydrogen bond donors: 2	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.