MMsINC Database Search


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MMsINC code: MMs01497321

Type: Neutral
Formula: C₁₇H₁₄F₂N₂O₃

SMILES:

FC(F)Oc1ccc(cc1)\C=C\C(=O)NNC(=O)c1ccccc1

InChI:

InChI=1/C17H14F2N2O3/c18-17(19)24-14-9-6-12(7-10-14)8-11-15(22)20-21-16(23)13-4-2-1-3-5-13/h1-11,17H,(H,20,22)(H,21,23)/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3724 kcal/mol

Physical Properties
Molecular Weight: 332.306 g/mol	logS: -4.22347	SlogP: 3.1823	Reactive groups: 0

Topological Properties
Globularity: 0.00240367	Sterimol/B1: 2.63579	Sterimol/B2: 2.64034	Sterimol/B3: 4.20265
Sterimol/B4: 4.31683	Sterimol/L: 20.5575

Surface and Volume Properties
Accessible surface: 581.056	Positive charged surface: 270.824	Negative charged surface: 310.232	Volume: 291.375
Hydrophobic surface: 392.894	Hydrophilic surface: 188.162

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.