MMsINC Database Search


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MMsINC code: MMs02645927

Type: Neutral
Formula: C₁₅H₁₀F₂N₂O₃

SMILES:

Fc1cc(NC(=O)\C=C\c2cc([N+](=O)[O-])ccc2)ccc1F

InChI:

InChI=1/C15H10F2N2O3/c16-13-6-5-11(9-14(13)17)18-15(20)7-4-10-2-1-3-12(8-10)19(21)22/h1-9H,(H,18,20)/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4567 kcal/mol

Physical Properties
Molecular Weight: 304.252 g/mol	logS: -5.24088	SlogP: 3.5249	Reactive groups: 0

Topological Properties
Globularity: 0.0103095	Sterimol/B1: 2.25838	Sterimol/B2: 2.51634	Sterimol/B3: 2.94552
Sterimol/B4: 6.15432	Sterimol/L: 17.9595

Surface and Volume Properties
Accessible surface: 514.067	Positive charged surface: 207.217	Negative charged surface: 306.849	Volume: 256.625
Hydrophobic surface: 387.776	Hydrophilic surface: 126.291

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