MMsINC Database Search


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MMsINC code: MMs02992683

Type: Neutral
Formula: C₁₃H₆F₃N₅O₄

SMILES:

FC(F)(F)c1cc([N+](=O)[O-])c(-n2nnc3c2cccc3)c([N+](=O)[O-])c1

InChI:

InChI=1/C13H6F3N5O4/c14-13(15,16)7-5-10(20(22)23)12(11(6-7)21(24)25)19-9-4-2-1-3-8(9)17-18-19/h1-6H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.286 kcal/mol

Physical Properties
Molecular Weight: 353.216 g/mol	logS: -5.51154	SlogP: 3.5672	Reactive groups: 0

Topological Properties
Globularity: 0.13842	Sterimol/B1: 3.38459	Sterimol/B2: 5.18528	Sterimol/B3: 5.34519
Sterimol/B4: 5.34824	Sterimol/L: 13.8747

Surface and Volume Properties
Accessible surface: 485.832	Positive charged surface: 126.908	Negative charged surface: 358.923	Volume: 254.375
Hydrophobic surface: 206.292	Hydrophilic surface: 279.54

Pharmacophoric Properties
Hydrogen bond donors: 0	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.