MMsINC Database Search


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MMsINC code: MMs00102380

Type: Neutral
Formula: C₁₄H₁₁FN₂O₃

SMILES:

Fc1cc(NC(=O)Cc2ccccc2[N+](=O)[O-])ccc1

InChI:

InChI=1/C14H11FN2O3/c15-11-5-3-6-12(9-11)16-14(18)8-10-4-1-2-7-13(10)17(19)20/h1-7,9H,8H2,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4824 kcal/mol

Physical Properties
Molecular Weight: 274.251 g/mol	logS: -4.50155	SlogP: 2.91507	Reactive groups: 0

Topological Properties
Globularity: 0.0957415	Sterimol/B1: 2.52326	Sterimol/B2: 3.40507	Sterimol/B3: 3.82372
Sterimol/B4: 6.37893	Sterimol/L: 14.2678

Surface and Volume Properties
Accessible surface: 477.306	Positive charged surface: 229.425	Negative charged surface: 247.881	Volume: 237.375
Hydrophobic surface: 379.7	Hydrophilic surface: 97.606

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.