MMsINC Database Search


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MMsINC code: MMs00856634

Type: Neutral
Formula: C₁₁H₈F₃IN₂O

SMILES:

Ic1cc(C)c(-n2nc(cc2O)C(F)(F)F)cc1

InChI:

InChI=1/C11H8F3IN2O/c1-6-4-7(15)2-3-8(6)17-10(18)5-9(16-17)11(12,13)14/h2-5,18H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8753 kcal/mol

Physical Properties
Molecular Weight: 368.096 g/mol	logS: -3.84956	SlogP: 3.82122	Reactive groups: 0

Topological Properties
Globularity: 0.0908512	Sterimol/B1: 2.14791	Sterimol/B2: 2.73139	Sterimol/B3: 3.96546
Sterimol/B4: 6.38721	Sterimol/L: 14.5069

Surface and Volume Properties
Accessible surface: 466.981	Positive charged surface: 147.785	Negative charged surface: 319.196	Volume: 232.625
Hydrophobic surface: 306.472	Hydrophilic surface: 160.509

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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Ions/Tautomers related molecules: no related molecules available.