MMsINC Database Search


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MMsINC code: MMs02162091

Type: Neutral
Formula: C₁₃H₈FN₃O₅

SMILES:

Fc1ccc(\N=C\c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)cc1

InChI:

InChI=1/C13H8FN3O5/c14-9-1-3-10(4-2-9)15-7-8-5-11(16(19)20)6-12(13(8)18)17(21)22/h1-7,18H/b15-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9282 kcal/mol

Physical Properties
Molecular Weight: 305.221 g/mol	logS: -4.82311	SlogP: 3.0983	Reactive groups: 0

Topological Properties
Globularity: 0.0265175	Sterimol/B1: 2.12841	Sterimol/B2: 3.46903	Sterimol/B3: 4.20455
Sterimol/B4: 6.27893	Sterimol/L: 15.3952

Surface and Volume Properties
Accessible surface: 489.731	Positive charged surface: 195.206	Negative charged surface: 294.525	Volume: 239
Hydrophobic surface: 290.844	Hydrophilic surface: 198.887

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.