MMsINC Database Search


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MMsINC code: MMs00790507

Type: Neutral
Formula: C₁₃H₈F₂N₂O₃

SMILES:

Fc1cc(NC(=O)c2ccccc2[N+](=O)[O-])cc(F)c1

InChI:

InChI=1/C13H8F2N2O3/c14-8-5-9(15)7-10(6-8)16-13(18)11-3-1-2-4-12(11)17(19)20/h1-7H,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6496 kcal/mol

Physical Properties
Molecular Weight: 278.214 g/mol	logS: -4.73506	SlogP: 3.1253	Reactive groups: 0

Topological Properties
Globularity: 0.0958078	Sterimol/B1: 2.49093	Sterimol/B2: 3.73632	Sterimol/B3: 4.01379
Sterimol/B4: 6.70306	Sterimol/L: 14.2118

Surface and Volume Properties
Accessible surface: 452.208	Positive charged surface: 186.198	Negative charged surface: 266.01	Volume: 223.875
Hydrophobic surface: 353.802	Hydrophilic surface: 98.406

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.