MMsINC Database Search


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MMsINC code: MMs02913741

Type: Neutral
Formula: C₁₁H₈F₂IN₃O

SMILES:

Ic1cn(nc1C(=O)Nc1ccc(F)cc1F)C

InChI:

InChI=1/C11H8F2IN3O/c1-17-5-8(14)10(16-17)11(18)15-9-3-2-6(12)4-7(9)13/h2-5H,1H3,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7531 kcal/mol

Physical Properties
Molecular Weight: 363.105 g/mol	logS: -3.41932	SlogP: 2.9144	Reactive groups: 0

Topological Properties
Globularity: 0.0183138	Sterimol/B1: 2.31841	Sterimol/B2: 2.73751	Sterimol/B3: 3.44674
Sterimol/B4: 7.22658	Sterimol/L: 14.6228

Surface and Volume Properties
Accessible surface: 474.906	Positive charged surface: 227.465	Negative charged surface: 247.442	Volume: 234.625
Hydrophobic surface: 404.164	Hydrophilic surface: 70.742

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.