MMsINC Database Search


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MMsINC code: MMs00422719

Type: Neutral
Formula: C₁₅H₁₀F₄N₆

SMILES:

Fc1ccc(cc1)Cn1nnc2c1nc(nc2NCC#C)C(F)(F)F

InChI:

InChI=1/C15H10F4N6/c1-2-7-20-12-11-13(22-14(21-12)15(17,18)19)25(24-23-11)8-9-3-5-10(16)6-4-9/h1,3-6H,7-8H2,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0906 kcal/mol

Physical Properties
Molecular Weight: 350.279 g/mol	logS: -4.69565	SlogP: 3.05051	Reactive groups: 0

Topological Properties
Globularity: 0.101946	Sterimol/B1: 2.21592	Sterimol/B2: 3.26148	Sterimol/B3: 4.95824
Sterimol/B4: 7.58527	Sterimol/L: 15.947

Surface and Volume Properties
Accessible surface: 566.331	Positive charged surface: 232.651	Negative charged surface: 333.68	Volume: 284.75
Hydrophobic surface: 329.698	Hydrophilic surface: 236.633

Pharmacophoric Properties
Hydrogen bond donors: 1	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.