MMsINC Database Search


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MMsINC code: MMs01497371

Type: Neutral
Formula: C₁₇H₁₃F₂N₃O₂

SMILES:

FC(F)Oc1ccc(cc1)\C=C\C(=O)Nc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C17H13F2N3O2/c18-16(19)24-12-8-5-11(6-9-12)7-10-15(23)22-17-20-13-3-1-2-4-14(13)21-17/h1-10,16H,(H2,20,21,22,23)/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7566 kcal/mol

Physical Properties
Molecular Weight: 329.306 g/mol	logS: -5.01638	SlogP: 4.2361	Reactive groups: 0

Topological Properties
Globularity: 0.00262487	Sterimol/B1: 2.6363	Sterimol/B2: 2.63984	Sterimol/B3: 3.7347
Sterimol/B4: 4.7745	Sterimol/L: 20.0639

Surface and Volume Properties
Accessible surface: 573.094	Positive charged surface: 287.398	Negative charged surface: 285.697	Volume: 287.75
Hydrophobic surface: 378.021	Hydrophilic surface: 195.073

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.