MMsINC Database Search


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MMsINC code: MMs02105374

Type: Neutral
Formula: C₁₅H₁₂F₃N₅O

SMILES:

FC(F)(F)c1nc2c(n1C(C(=O)Nc1ncccn1)C)cccc2

InChI:

InChI=1/C15H12F3N5O/c1-9(12(24)22-14-19-7-4-8-20-14)23-11-6-3-2-5-10(11)21-13(23)15(16,17)18/h2-9H,1H3,(H,19,20,22,24)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6017 kcal/mol

Physical Properties
Molecular Weight: 335.289 g/mol	logS: -4.4152	SlogP: 3.4518	Reactive groups: 0

Topological Properties
Globularity: 0.153774	Sterimol/B1: 1.969	Sterimol/B2: 4.11284	Sterimol/B3: 5.99716
Sterimol/B4: 6.33913	Sterimol/L: 14.2888

Surface and Volume Properties
Accessible surface: 523.907	Positive charged surface: 286.68	Negative charged surface: 237.226	Volume: 279.5
Hydrophobic surface: 326.21	Hydrophilic surface: 197.697

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.