MMsINC Database Search


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MMsINC code: MMs01686755

Type: Neutral
Formula: C₁₇H₁₂F₂N₂O₂

SMILES:

FC(F)Oc1ccc(cc1)\C=C\C=1NC(=O)c2c(N=1)cccc2

InChI:

InChI=1/C17H12F2N2O2/c18-17(19)23-12-8-5-11(6-9-12)7-10-15-20-14-4-2-1-3-13(14)16(22)21-15/h1-10,17H,(H,20,21,22)/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8136 kcal/mol

Physical Properties
Molecular Weight: 314.291 g/mol	logS: -4.59942	SlogP: 4.1947	Reactive groups: 0

Topological Properties
Globularity: 0.0037148	Sterimol/B1: 2.63785	Sterimol/B2: 2.63826	Sterimol/B3: 3.86044
Sterimol/B4: 5.29705	Sterimol/L: 18.3002

Surface and Volume Properties
Accessible surface: 537.908	Positive charged surface: 265.305	Negative charged surface: 272.604	Volume: 278.375
Hydrophobic surface: 364.452	Hydrophilic surface: 173.456

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.