MMsINC Database Search


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MMsINC code: MMs00554343

Type: Neutral
Formula: C₂₀H₁₁F₂N₃O

SMILES:

Fc1cc(F)ccc1-c1oc(cc1)\C=C(\C#N)/c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C20H11F2N3O/c21-13-5-7-15(16(22)10-13)19-8-6-14(26-19)9-12(11-23)20-24-17-3-1-2-4-18(17)25-20/h1-10H,(H,24,25)/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5681 kcal/mol

Physical Properties
Molecular Weight: 347.324 g/mol	logS: -7.00735	SlogP: 5.16528	Reactive groups: 0

Topological Properties
Globularity: 0.0157967	Sterimol/B1: 2.91278	Sterimol/B2: 3.1897	Sterimol/B3: 3.19598
Sterimol/B4: 6.09019	Sterimol/L: 18.7292

Surface and Volume Properties
Accessible surface: 587.819	Positive charged surface: 291.691	Negative charged surface: 296.128	Volume: 309.875
Hydrophobic surface: 499.836	Hydrophilic surface: 87.983

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.