MMsINC Database Search


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MMsINC code: MMs01747447

Type: Neutral
Formula: C₁₄H₁₁F₂N₅S

SMILES:

S(Cc1c(F)cccc1F)c1nnc(n1N)-c1ncccc1

InChI:

InChI=1/C14H11F2N5S/c15-10-4-3-5-11(16)9(10)8-22-14-20-19-13(21(14)17)12-6-1-2-7-18-12/h1-7H,8,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8132 kcal/mol

Physical Properties
Molecular Weight: 319.339 g/mol	logS: -5.34063	SlogP: 2.8908	Reactive groups: 0

Topological Properties
Globularity: 0.041295	Sterimol/B1: 2.6904	Sterimol/B2: 3.84454	Sterimol/B3: 3.87853
Sterimol/B4: 5.04573	Sterimol/L: 18.1444

Surface and Volume Properties
Accessible surface: 530.357	Positive charged surface: 292.606	Negative charged surface: 237.751	Volume: 271.25
Hydrophobic surface: 391.201	Hydrophilic surface: 139.156

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.