MMsINC Database Search


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MMsINC code: MMs01553599

Type: Neutral
Formula: C₁₆H₁₅IN₂O₃

SMILES:

Ic1ccc(NC(=O)COC(=O)c2ccccc2NC)cc1

InChI:

InChI=1/C16H15IN2O3/c1-18-14-5-3-2-4-13(14)16(21)22-10-15(20)19-12-8-6-11(17)7-9-12/h2-9,18H,10H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7221 kcal/mol

Physical Properties
Molecular Weight: 410.211 g/mol	logS: -4.55102	SlogP: 3.1284	Reactive groups: 0

Topological Properties
Globularity: 0.0155992	Sterimol/B1: 2.43831	Sterimol/B2: 2.56774	Sterimol/B3: 3.109
Sterimol/B4: 7.02139	Sterimol/L: 18.9472

Surface and Volume Properties
Accessible surface: 591.239	Positive charged surface: 322.413	Negative charged surface: 268.826	Volume: 305.25
Hydrophobic surface: 504.565	Hydrophilic surface: 86.674

Pharmacophoric Properties
Hydrogen bond donors: 2	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.