MMsINC Database Search


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MMsINC code: MMs02993207

Type: Tautomer
Formula: C₉H₇F₃N₂O

SMILES:

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

InChI:

InChI=1/C9H7F3N2O/c10-9(11,12)7(15)4-6-14-8-3-1-2-5-13-8/h1-6H,(H,13,14)/b6-4-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3711 kcal/mol

Physical Properties
Molecular Weight: 216.162 g/mol	logS: -1.92137	SlogP: 2.5585	Reactive groups: 1

Topological Properties
Globularity: 0.0137511	Sterimol/B1: 2.41296	Sterimol/B2: 2.41921	Sterimol/B3: 2.81145
Sterimol/B4: 4.81682	Sterimol/L: 12.9461

Surface and Volume Properties
Accessible surface: 381.617	Positive charged surface: 161.703	Negative charged surface: 219.914	Volume: 172.75
Hydrophobic surface: 210.626	Hydrophilic surface: 170.991

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

search links for this molecule:

Parent related molecule:

MMs02993206
PUBCHEM-ZINC03097785