MMsINC Database Search


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MMsINC code: MMs02122718

Type: Neutral
Formula: C₁₇H₁₁F₃N₂O

SMILES:

FC(F)(F)Oc1ccc(cc1)\C=N\c1c2c(ccc1)cncc2

InChI:

InChI=1/C17H11F3N2O/c18-17(19,20)23-14-6-4-12(5-7-14)10-22-16-3-1-2-13-11-21-9-8-15(13)16/h1-11H/b22-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7721 kcal/mol

Physical Properties
Molecular Weight: 316.282 g/mol	logS: -5.11869	SlogP: 5.3039	Reactive groups: 0

Topological Properties
Globularity: 0.0348448	Sterimol/B1: 2.48116	Sterimol/B2: 2.60925	Sterimol/B3: 3.8384
Sterimol/B4: 7.27207	Sterimol/L: 16.8646

Surface and Volume Properties
Accessible surface: 526.306	Positive charged surface: 266.734	Negative charged surface: 249.207	Volume: 272.25
Hydrophobic surface: 380.696	Hydrophilic surface: 145.61

Pharmacophoric Properties
Hydrogen bond donors: 0	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.