MMsINC Database Search


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MMsINC code: MMs02119001

Type: Tautomer
Formula: C₁₀H₉F₃N₂O

SMILES:

FC(F)(F)C(=O)\C=C(/Nc1ncccc1)\C

InChI:

InChI=1/C10H9F3N2O/c1-7(6-8(16)10(11,12)13)15-9-4-2-3-5-14-9/h2-6H,1H3,(H,14,15)/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0024 kcal/mol

Physical Properties
Molecular Weight: 230.189 g/mol	logS: -2.22753	SlogP: 2.9486	Reactive groups: 1

Topological Properties
Globularity: 0.117739	Sterimol/B1: 2.20784	Sterimol/B2: 2.4248	Sterimol/B3: 4.34365
Sterimol/B4: 5.13132	Sterimol/L: 12.9908

Surface and Volume Properties
Accessible surface: 408.141	Positive charged surface: 195.637	Negative charged surface: 212.504	Volume: 188.75
Hydrophobic surface: 227.558	Hydrophilic surface: 180.583

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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Parent related molecule:

MMs02119000
KEYORGANICS-ZINC04050741