MMsINC Database Search


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MMsINC code: MMs02789858

Type: Neutral
Formula: C₁₆H₁₃IN₂O₂

SMILES:

Ic1cc(ccc1)-c1oc2c(n1)cc(NC(=O)CC)cc2

InChI:

InChI=1/C16H13IN2O2/c1-2-15(20)18-12-6-7-14-13(9-12)19-16(21-14)10-4-3-5-11(17)8-10/h3-9H,2H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0116 kcal/mol

Physical Properties
Molecular Weight: 392.196 g/mol	logS: -6.10329	SlogP: 4.4479	Reactive groups: 0

Topological Properties
Globularity: 0.0104677	Sterimol/B1: 2.55886	Sterimol/B2: 3.18634	Sterimol/B3: 4.37131
Sterimol/B4: 7.18083	Sterimol/L: 17.147

Surface and Volume Properties
Accessible surface: 566.807	Positive charged surface: 289.204	Negative charged surface: 277.603	Volume: 289.375
Hydrophobic surface: 462.431	Hydrophilic surface: 104.376

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.