MMsINC Database Search


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MMsINC code: MMs02100346

Type: Neutral
Formula: C₁₆H₁₀F₃N₃O₂

SMILES:

FC(F)(F)c1cc(ccc1)-c1cn(nc1)-c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C16H10F3N3O2/c17-16(18,19)13-4-1-3-11(7-13)12-9-20-21(10-12)14-5-2-6-15(8-14)22(23)24/h1-10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1444 kcal/mol

Physical Properties
Molecular Weight: 333.269 g/mol	logS: -5.81195	SlogP: 4.7778	Reactive groups: 0

Topological Properties
Globularity: 0.00464521	Sterimol/B1: 2.097	Sterimol/B2: 2.54366	Sterimol/B3: 2.93019
Sterimol/B4: 6.50671	Sterimol/L: 17.4081

Surface and Volume Properties
Accessible surface: 524.656	Positive charged surface: 177.706	Negative charged surface: 346.95	Volume: 273
Hydrophobic surface: 311.308	Hydrophilic surface: 213.348

Pharmacophoric Properties
Hydrogen bond donors: 0	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.