MMsINC Database Search


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MMsINC code: MMs01303537

Type: Neutral
Formula: C₁₅H₁₁F₂N₃O

SMILES:

FC(F)Oc1ccccc1\C=N\n1c2c(nc1)cccc2

InChI:

InChI=1/C15H11F2N3O/c16-15(17)21-14-8-4-1-5-11(14)9-19-20-10-18-12-6-2-3-7-13(12)20/h1-10,15H/b19-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9181 kcal/mol

Physical Properties
Molecular Weight: 287.269 g/mol	logS: -3.83998	SlogP: 3.9398	Reactive groups: 0

Topological Properties
Globularity: 0.00650484	Sterimol/B1: 2.62939	Sterimol/B2: 2.64772	Sterimol/B3: 3.29033
Sterimol/B4: 6.19022	Sterimol/L: 15.0574

Surface and Volume Properties
Accessible surface: 486.759	Positive charged surface: 256.235	Negative charged surface: 230.524	Volume: 254.125
Hydrophobic surface: 362.1	Hydrophilic surface: 124.659

Pharmacophoric Properties
Hydrogen bond donors: 0	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.