MMsINC Database Search


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MMsINC code: MMs00496173

Type: Neutral
Formula: C₁₅H₁₄F₃N₃O₂

SMILES:

FC(F)(F)Oc1ccc(NC(=O)CNCc2cccnc2)cc1

InChI:

InChI=1/C15H14F3N3O2/c16-15(17,18)23-13-5-3-12(4-6-13)21-14(22)10-20-9-11-2-1-7-19-8-11/h1-8,20H,9-10H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1639 kcal/mol

Physical Properties
Molecular Weight: 325.29 g/mol	logS: -3.053	SlogP: 3.3948	Reactive groups: 0

Topological Properties
Globularity: 0.0421961	Sterimol/B1: 2.42651	Sterimol/B2: 2.69394	Sterimol/B3: 4.75752
Sterimol/B4: 4.85943	Sterimol/L: 18.8151

Surface and Volume Properties
Accessible surface: 556.743	Positive charged surface: 317.677	Negative charged surface: 239.066	Volume: 276.875
Hydrophobic surface: 357.226	Hydrophilic surface: 199.517

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.