MMsINC Database Search


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MMsINC code: MMs02548705

Type: Tautomer
Formula: C₁₀H₇F₄N₂+

SMILES:

Fc1ccc(cc1)-c1[nH+]cc([nH]1)C(F)(F)F

InChI:

InChI=1/C10H6F4N2/c11-7-3-1-6(2-4-7)9-15-5-8(16-9)10(12,13)14/h1-5H,(H,15,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5347 kcal/mol

Physical Properties
Molecular Weight: 231.172 g/mol	logS: -4.15482	SlogP: 2.9652	Reactive groups: 0

Topological Properties
Globularity: 0.0315188	Sterimol/B1: 2.1393	Sterimol/B2: 2.67866	Sterimol/B3: 3.0868
Sterimol/B4: 4.78351	Sterimol/L: 12.7586

Surface and Volume Properties
Accessible surface: 390.785	Positive charged surface: 184.578	Negative charged surface: 206.207	Volume: 180.25
Hydrophobic surface: 220.012	Hydrophilic surface: 170.773

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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:

MMs02548704
OAKWOOD-ZINC04243137