MMsINC Database Search


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MMsINC code: MMs01678120

Type: Neutral
Formula: C₁₅H₁₁F₃N₄O

SMILES:

FC(F)(F)c1c2c(nc(c1)-c1ccc(cc1)C)N=C(NC2=O)N

InChI:

InChI=1/C15H11F3N4O/c1-7-2-4-8(5-3-7)10-6-9(15(16,17)18)11-12(20-10)21-14(19)22-13(11)23/h2-6H,1H3,(H3,19,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.3296 kcal/mol

Physical Properties
Molecular Weight: 320.274 g/mol	logS: -5.11743	SlogP: 3.07692	Reactive groups: 0

Topological Properties
Globularity: 0.00865654	Sterimol/B1: 2.63738	Sterimol/B2: 2.63996	Sterimol/B3: 4.45431
Sterimol/B4: 6.06972	Sterimol/L: 14.9417

Surface and Volume Properties
Accessible surface: 505.923	Positive charged surface: 252.979	Negative charged surface: 247.633	Volume: 261.5
Hydrophobic surface: 240.139	Hydrophilic surface: 265.784

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.