MMsINC Database Search


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MMsINC code: MMs01483657

Type: Neutral
Formula: C₁₅H₁₅IN₂O₃

SMILES:

Ic1cc(C)c(NC(=O)COC(=O)c2n(ccc2)C)cc1

InChI:

InChI=1/C15H15IN2O3/c1-10-8-11(16)5-6-12(10)17-14(19)9-21-15(20)13-4-3-7-18(13)2/h3-8H,9H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0637 kcal/mol

Physical Properties
Molecular Weight: 398.2 g/mol	logS: -3.40518	SlogP: 3.09282	Reactive groups: 0

Topological Properties
Globularity: 0.0169658	Sterimol/B1: 2.19143	Sterimol/B2: 2.42006	Sterimol/B3: 3.32298
Sterimol/B4: 7.30262	Sterimol/L: 18.1096

Surface and Volume Properties
Accessible surface: 569.711	Positive charged surface: 299.204	Negative charged surface: 270.506	Volume: 295
Hydrophobic surface: 474.837	Hydrophilic surface: 94.874

Pharmacophoric Properties
Hydrogen bond donors: 1	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.