MMsINC Database Search


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MMsINC code: MMs00960404

Type: Neutral
Formula: C₁₈H₁₂F₃N₅O

SMILES:

FC(F)(F)c1nc(nc(c1)-c1cc(OC)ccc1)-n1nnc2c1cccc2

InChI:

InChI=1/C18H12F3N5O/c1-27-12-6-4-5-11(9-12)14-10-16(18(19,20)21)23-17(22-14)26-15-8-3-2-7-13(15)24-25-26/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.251 kcal/mol

Physical Properties
Molecular Weight: 371.322 g/mol	logS: -6.03416	SlogP: 4.2164	Reactive groups: 0

Topological Properties
Globularity: 0.00643596	Sterimol/B1: 2.41144	Sterimol/B2: 2.61897	Sterimol/B3: 2.819
Sterimol/B4: 8.53955	Sterimol/L: 16.8393

Surface and Volume Properties
Accessible surface: 587.642	Positive charged surface: 265.336	Negative charged surface: 316.341	Volume: 310.875
Hydrophobic surface: 387.759	Hydrophilic surface: 199.883

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.