MMsINC Database Search


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MMsINC code: MMs00022010

Type: Neutral
Formula: C₆H₃FN₂O₅

SMILES:

Fc1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1

InChI:

InChI=1/C6H3FN2O5/c7-3-1-4(8(11)12)6(10)5(2-3)9(13)14/h1-2,10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.814 kcal/mol

Physical Properties
Molecular Weight: 202.097 g/mol	logS: -2.89837	SlogP: 1.3477	Reactive groups: 0

Topological Properties
Globularity: 0.00969639	Sterimol/B1: 2.13128	Sterimol/B2: 2.19535	Sterimol/B3: 3.53592
Sterimol/B4: 5.21099	Sterimol/L: 10.6948

Surface and Volume Properties
Accessible surface: 328.965	Positive charged surface: 103.722	Negative charged surface: 225.243	Volume: 138.625
Hydrophobic surface: 140.737	Hydrophilic surface: 188.228

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.