MMsINC Database Search


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MMsINC code: MMs02093744

Type: Neutral
Formula: C₁₇H₁₄F₃N₃O₃

SMILES:

FC(F)(F)Oc1ccc(Nc2ncnc3c2cc(OC)c(OC)c3)cc1

InChI:

InChI=1/C17H14F3N3O3/c1-24-14-7-12-13(8-15(14)25-2)21-9-22-16(12)23-10-3-5-11(6-4-10)26-17(18,19)20/h3-9H,1-2H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.734 kcal/mol

Physical Properties
Molecular Weight: 365.311 g/mol	logS: -5.35609	SlogP: 4.7091	Reactive groups: 0

Topological Properties
Globularity: 0.0214967	Sterimol/B1: 2.3549	Sterimol/B2: 2.8742	Sterimol/B3: 3.27412
Sterimol/B4: 8.37602	Sterimol/L: 18.5255

Surface and Volume Properties
Accessible surface: 575.738	Positive charged surface: 349.995	Negative charged surface: 220.049	Volume: 303
Hydrophobic surface: 367.28	Hydrophilic surface: 208.458

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.