MMsINC Database Search


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MMsINC code: MMs00790265

Type: Neutral
Formula: C₁₆H₁₅IN₂O₃

SMILES:

Ic1ccc(cc1)/C(=N/OC(=O)c1ccc(OCC)cc1)/N

InChI:

InChI=1/C16H15IN2O3/c1-2-21-14-9-5-12(6-10-14)16(20)22-19-15(18)11-3-7-13(17)8-4-11/h3-10H,2H2,1H3,(H2,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.983 kcal/mol

Physical Properties
Molecular Weight: 410.211 g/mol	logS: -5.29734	SlogP: 3.1672	Reactive groups: 0

Topological Properties
Globularity: 0.00345192	Sterimol/B1: 2.37443	Sterimol/B2: 2.37605	Sterimol/B3: 3.12058
Sterimol/B4: 5.46924	Sterimol/L: 20.9913

Surface and Volume Properties
Accessible surface: 599.151	Positive charged surface: 298.793	Negative charged surface: 300.358	Volume: 307
Hydrophobic surface: 466.629	Hydrophilic surface: 132.522

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.