MMsINC Database Search


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MMsINC code: MMs01618902

Type: Neutral
Formula: C₁₆H₁₂F₂N₂O₄

SMILES:

FC(F)Oc1ccccc1NC(=O)\C=C\c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H12F2N2O4/c17-16(18)24-14-4-2-1-3-13(14)19-15(21)10-7-11-5-8-12(9-6-11)20(22)23/h1-10,16H,(H,19,21)/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.185 kcal/mol

Physical Properties
Molecular Weight: 334.278 g/mol	logS: -4.78517	SlogP: 4.268	Reactive groups: 0

Topological Properties
Globularity: 0.0110137	Sterimol/B1: 2.097	Sterimol/B2: 2.53755	Sterimol/B3: 3.4735
Sterimol/B4: 7.36501	Sterimol/L: 17.9406

Surface and Volume Properties
Accessible surface: 547.019	Positive charged surface: 238.705	Negative charged surface: 308.314	Volume: 280.25
Hydrophobic surface: 343.109	Hydrophilic surface: 203.91

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.