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MMsINC code: MMs03738796

Type: Neutral
Formula: C₂₂H₁₃IN₂O₂

SMILES:

Ic1cc2c(c3c(c4nc([nH]c24)-c2ccc(cc2)C(O)=O)cccc3)cc1

InChI:

InChI=1/C22H13IN2O2/c23-14-9-10-16-15-3-1-2-4-17(15)19-20(18(16)11-14)25-21(24-19)12-5-7-13(8-6-12)22(26)27/h1-11H,(H,24,25)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8226 kcal/mol

Physical Properties
Molecular Weight: 464.262 g/mol	logS: -9.20692	SlogP: 5.8391	Reactive groups: 0

Topological Properties
Globularity: 1.30245e-07	Sterimol/B1: 2.35604	Sterimol/B2: 2.35996	Sterimol/B3: 3.24937
Sterimol/B4: 10.7907	Sterimol/L: 16.8944

Surface and Volume Properties
Accessible surface: 618.238	Positive charged surface: 257.164	Negative charged surface: 338.932	Volume: 352.625
Hydrophobic surface: 500.264	Hydrophilic surface: 117.974

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs03738797
PUBCHEM-ZINC06446941