MMsINC Database Search


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MMsINC code: MMs02211489

Type: Neutral
Formula: C₁₉H₁₆F₃N₅

SMILES:

FC(F)(F)c1nc(nc(N\N=C(\C)/c2ccc(N)cc2)c1)-c1ccccc1

InChI:

InChI=1/C19H16F3N5/c1-12(13-7-9-15(23)10-8-13)26-27-17-11-16(19(20,21)22)24-18(25-17)14-5-3-2-4-6-14/h2-11H,23H2,1H3,(H,24,25,27)/b26-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.085 kcal/mol

Physical Properties
Molecular Weight: 371.366 g/mol	logS: -6.1432	SlogP: 4.8922	Reactive groups: 0

Topological Properties
Globularity: 0.00604221	Sterimol/B1: 2.51219	Sterimol/B2: 2.79764	Sterimol/B3: 2.81755
Sterimol/B4: 9.7233	Sterimol/L: 16.0561

Surface and Volume Properties
Accessible surface: 621.655	Positive charged surface: 298.974	Negative charged surface: 317.089	Volume: 327.125
Hydrophobic surface: 401.905	Hydrophilic surface: 219.75

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.