MMsINC Database Search


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MMsINC code: MMs02103613

Type: Neutral
Formula: C₁₄H₁₁F₃N₄O

SMILES:

FC(F)(F)c1nc(nc(Oc2ccc(cc2)C#N)c1)NCC

InChI:

InChI=1/C14H11F3N4O/c1-2-19-13-20-11(14(15,16)17)7-12(21-13)22-10-5-3-9(8-18)4-6-10/h3-7H,2H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4037 kcal/mol

Physical Properties
Molecular Weight: 308.263 g/mol	logS: -4.66752	SlogP: 3.90268	Reactive groups: 0

Topological Properties
Globularity: 0.0937513	Sterimol/B1: 1.969	Sterimol/B2: 3.26653	Sterimol/B3: 3.85777
Sterimol/B4: 8.43747	Sterimol/L: 15.3115

Surface and Volume Properties
Accessible surface: 524.013	Positive charged surface: 265.654	Negative charged surface: 258.359	Volume: 259.875
Hydrophobic surface: 260.81	Hydrophilic surface: 263.203

Pharmacophoric Properties
Hydrogen bond donors: 1	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.