MMsINC Database Search


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MMsINC code: MMs00567001

Type: Neutral
Formula: C₁₈H₁₃F₂N₃O₂

SMILES:

FC(F)Oc1ccc(cc1OC)\C=C(/C#N)\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C18H13F2N3O2/c1-24-16-9-11(6-7-15(16)25-18(19)20)8-12(10-21)17-22-13-4-2-3-5-14(13)23-17/h2-9,18H,1H3,(H,22,23)/b12-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5211 kcal/mol

Physical Properties
Molecular Weight: 341.317 g/mol	logS: -4.45527	SlogP: 4.65698	Reactive groups: 0

Topological Properties
Globularity: 0.0251914	Sterimol/B1: 2.1945	Sterimol/B2: 2.80366	Sterimol/B3: 3.82529
Sterimol/B4: 7.82883	Sterimol/L: 17.8521

Surface and Volume Properties
Accessible surface: 574.027	Positive charged surface: 323.705	Negative charged surface: 250.321	Volume: 301
Hydrophobic surface: 391.93	Hydrophilic surface: 182.097

Pharmacophoric Properties
Hydrogen bond donors: 2	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.