MMsINC Database Search


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MMsINC code: MMs00639845

Type: Neutral
Formula: C₁₆H₁₁IN₂O₃

SMILES:

Ic1cc(ccc1)C(=O)Nc1cc2c(cc1)C(=O)N(C)C2=O

InChI:

InChI=1/C16H11IN2O3/c1-19-15(21)12-6-5-11(8-13(12)16(19)22)18-14(20)9-3-2-4-10(17)7-9/h2-8H,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.176 kcal/mol

Physical Properties
Molecular Weight: 406.179 g/mol	logS: -4.89624	SlogP: 2.7693	Reactive groups: 0

Topological Properties
Globularity: 0.0154749	Sterimol/B1: 2.5112	Sterimol/B2: 3.65353	Sterimol/B3: 4.88566
Sterimol/B4: 4.98109	Sterimol/L: 17.0401

Surface and Volume Properties
Accessible surface: 544.612	Positive charged surface: 260.421	Negative charged surface: 284.191	Volume: 286.875
Hydrophobic surface: 421.243	Hydrophilic surface: 123.369

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.