MMsINC Database Search


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MMsINC code: MMs03743766

Type: Neutral
Formula: C₂₃H₁₆IN₃O₂

SMILES:

Ic1cc(C(=O)Nc2ncccc2)c(NC(=O)c2c3c(ccc2)cccc3)cc1

InChI:

InChI=1/C23H16IN3O2/c24-16-11-12-20(19(14-16)23(29)27-21-10-3-4-13-25-21)26-22(28)18-9-5-7-15-6-1-2-8-17(15)18/h1-14H,(H,26,28)(H,25,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.095 kcal/mol

Physical Properties
Molecular Weight: 493.304 g/mol	logS: -7.24738	SlogP: 5.344	Reactive groups: 0

Topological Properties
Globularity: 0.0233363	Sterimol/B1: 2.18751	Sterimol/B2: 3.96829	Sterimol/B3: 5.27692
Sterimol/B4: 8.84987	Sterimol/L: 17.82

Surface and Volume Properties
Accessible surface: 667.799	Positive charged surface: 328.143	Negative charged surface: 329.484	Volume: 382.75
Hydrophobic surface: 604.529	Hydrophilic surface: 63.27

Pharmacophoric Properties
Hydrogen bond donors: 2	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.