MMsINC Database Search


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MMsINC code: MMs02427039

Type: Neutral
Formula: C₁₄H₆F₅N₃O

SMILES:

Fc1c(N\N=C/2\c3c(NC\2=O)cccc3)c(F)c(F)c(F)c1F

InChI:

InChI=1/C14H6F5N3O/c15-7-8(16)10(18)13(11(19)9(7)17)22-21-12-5-3-1-2-4-6(5)20-14(12)23/h1-4,22H,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.341 kcal/mol

Physical Properties
Molecular Weight: 327.212 g/mol	logS: -5.13154	SlogP: 3.1504	Reactive groups: 0

Topological Properties
Globularity: 0.00138095	Sterimol/B1: 2.183	Sterimol/B2: 2.27003	Sterimol/B3: 2.5578
Sterimol/B4: 7.43293	Sterimol/L: 14.7233

Surface and Volume Properties
Accessible surface: 473.144	Positive charged surface: 205.843	Negative charged surface: 267.301	Volume: 238.5
Hydrophobic surface: 371.11	Hydrophilic surface: 102.034

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