MMsINC Database Search


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MMsINC code: MMs02704148

Type: Neutral
Formula: C₁₅H₁₀F₂N₂O₃

SMILES:

Fc1cccc(F)c1NC(=O)\C=C\c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C15H10F2N2O3/c16-12-2-1-3-13(17)15(12)18-14(20)9-6-10-4-7-11(8-5-10)19(21)22/h1-9H,(H,18,20)/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4163 kcal/mol

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

Topological Properties
Globularity: 0.0417148	Sterimol/B1: 3.68596	Sterimol/B2: 3.80834	Sterimol/B3: 3.90142
Sterimol/B4: 4.0398	Sterimol/L: 18.0727

Surface and Volume Properties
Accessible surface: 520.169	Positive charged surface: 208.159	Negative charged surface: 312.01	Volume: 255.5
Hydrophobic surface: 390.833	Hydrophilic surface: 129.336

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.