MMsINC Database Search


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MMsINC code: MMs02097195

Type: Neutral
Formula: C₁₁H₈F₃N₃O

SMILES:

FC(F)(F)c1nc(nc(OC)c1)-c1ncccc1

InChI:

InChI=1/C11H8F3N3O/c1-18-9-6-8(11(12,13)14)16-10(17-9)7-4-2-3-5-15-7/h2-6H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6751 kcal/mol

Physical Properties
Molecular Weight: 255.199 g/mol	logS: -3.25517	SlogP: 2.8775	Reactive groups: 0

Topological Properties
Globularity: 0.0208462	Sterimol/B1: 2.37483	Sterimol/B2: 2.38015	Sterimol/B3: 2.81568
Sterimol/B4: 8.52716	Sterimol/L: 12.2533

Surface and Volume Properties
Accessible surface: 439.665	Positive charged surface: 238.727	Negative charged surface: 200.939	Volume: 206.75
Hydrophobic surface: 275.993	Hydrophilic surface: 163.672

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.