MMsINC Database Search


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MMsINC code: MMs02523801

Type: Neutral
Formula: C₁₈H₁₆F₂N₄

SMILES:

FC(F)c1nc(nc(c1)-c1ccc(cc1)C)NCc1cccnc1

InChI:

InChI=1/C18H16F2N4/c1-12-4-6-14(7-5-12)15-9-16(17(19)20)24-18(23-15)22-11-13-3-2-8-21-10-13/h2-10,17H,11H2,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8152 kcal/mol

Physical Properties
Molecular Weight: 326.35 g/mol	logS: -4.71939	SlogP: 4.75862	Reactive groups: 0

Topological Properties
Globularity: 0.0327262	Sterimol/B1: 2.52088	Sterimol/B2: 3.47106	Sterimol/B3: 3.76723
Sterimol/B4: 8.39922	Sterimol/L: 17.445

Surface and Volume Properties
Accessible surface: 592.647	Positive charged surface: 355.653	Negative charged surface: 231.684	Volume: 304.375
Hydrophobic surface: 451.423	Hydrophilic surface: 141.224

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.