MMsINC Database Search


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MMsINC code: MMs00585850

Type: Neutral
Formula: C₁₃H₈F₂N₂O₃

SMILES:

Fc1cc(F)ccc1NC(=O)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C13H8F2N2O3/c14-8-5-6-11(10(15)7-8)16-13(18)9-3-1-2-4-12(9)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)=80.5531 kcal/mol

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

Topological Properties
Globularity: 0.0970316	Sterimol/B1: 2.48812	Sterimol/B2: 3.53297	Sterimol/B3: 4.2753
Sterimol/B4: 6.67888	Sterimol/L: 14.4969

Surface and Volume Properties
Accessible surface: 451.001	Positive charged surface: 189.219	Negative charged surface: 261.783	Volume: 222.5
Hydrophobic surface: 354.901	Hydrophilic surface: 96.1

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.