MMsINC Database Search


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MMsINC code: MMs00581243

Type: Neutral
Formula: C₉H₇F₂N₃O₅

SMILES:

FC(F)C(=O)Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1C

InChI:

InChI=1/C9H7F2N3O5/c1-4-6(12-9(15)8(10)11)2-5(13(16)17)3-7(4)14(18)19/h2-3,8H,1H3,(H,12,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.044 kcal/mol

Physical Properties
Molecular Weight: 275.167 g/mol	logS: -3.85601	SlogP: 2.43492	Reactive groups: 0

Topological Properties
Globularity: 0.0317245	Sterimol/B1: 2.0376	Sterimol/B2: 2.51365	Sterimol/B3: 2.62468
Sterimol/B4: 8.24704	Sterimol/L: 12.2832

Surface and Volume Properties
Accessible surface: 426.15	Positive charged surface: 139.761	Negative charged surface: 286.389	Volume: 198.875
Hydrophobic surface: 150.876	Hydrophilic surface: 275.274

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.