MMsINC Database Search


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MMsINC code: MMs00729786

Type: Neutral
Formula: C₂₂H₁₆IN₃O

SMILES:

Ic1ccc(NC(=O)c2cc(nc3c2cccc3C)-c2ccncc2)cc1

InChI:

InChI=1/C22H16IN3O/c1-14-3-2-4-18-19(22(27)25-17-7-5-16(23)6-8-17)13-20(26-21(14)18)15-9-11-24-12-10-15/h2-13H,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.368 kcal/mol

Physical Properties
Molecular Weight: 465.294 g/mol	logS: -6.23244	SlogP: 5.46212	Reactive groups: 0

Topological Properties
Globularity: 0.0178668	Sterimol/B1: 2.67195	Sterimol/B2: 3.01745	Sterimol/B3: 3.92905
Sterimol/B4: 9.46972	Sterimol/L: 18.1002

Surface and Volume Properties
Accessible surface: 643.401	Positive charged surface: 326.155	Negative charged surface: 306.984	Volume: 362.625
Hydrophobic surface: 581.44	Hydrophilic surface: 61.961

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.