MMsINC Database Search


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MMsINC code: MMs02195476

Type: Neutral
Formula: C₁₅H₁₃IN₂O₃

SMILES:

Ic1ccc(NC(=O)c2nc(ccc2)C(OCC)=O)cc1

InChI:

InChI=1/C15H13IN2O3/c1-2-21-15(20)13-5-3-4-12(18-13)14(19)17-11-8-6-10(16)7-9-11/h3-9H,2H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2769 kcal/mol

Physical Properties
Molecular Weight: 396.184 g/mol	logS: -4.10303	SlogP: 3.1152	Reactive groups: 0

Topological Properties
Globularity: 0.0244791	Sterimol/B1: 2.20508	Sterimol/B2: 2.57661	Sterimol/B3: 2.98721
Sterimol/B4: 9.56054	Sterimol/L: 16.2266

Surface and Volume Properties
Accessible surface: 573.22	Positive charged surface: 288.517	Negative charged surface: 284.703	Volume: 289.125
Hydrophobic surface: 450.38	Hydrophilic surface: 122.84

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.