MMsINC Database Search


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MMsINC code: MMs01432815

Type: Neutral
Formula: C₁₈H₁₀F₆N₄

SMILES:

Fc1cc(ccc1F)C1n2nc(nc2NC(=C1)c1ccc(F)cc1)C(F)(F)F

InChI:

InChI=1/C18H10F6N4/c19-11-4-1-9(2-5-11)14-8-15(10-3-6-12(20)13(21)7-10)28-17(25-14)26-16(27-28)18(22,23)24/h1-8,15H,(H,25,26,27)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.263 kcal/mol

Physical Properties
Molecular Weight: 396.294 g/mol	logS: -6.30491	SlogP: 5.1772	Reactive groups: 0

Topological Properties
Globularity: 0.128438	Sterimol/B1: 3.9465	Sterimol/B2: 4.30354	Sterimol/B3: 5.35131
Sterimol/B4: 7.04145	Sterimol/L: 14.4397

Surface and Volume Properties
Accessible surface: 578.089	Positive charged surface: 217.159	Negative charged surface: 360.929	Volume: 304.5
Hydrophobic surface: 394.508	Hydrophilic surface: 183.581

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.