MMsINC Database Search


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MMsINC code: MMs00691579

Type: Neutral
Formula: C₁₃H₉IN₂O₃

SMILES:

Ic1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1

InChI:

InChI=1/C13H9IN2O3/c14-9-5-7-10(8-6-9)15-13(17)11-3-1-2-4-12(11)16(18)19/h1-8H,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9413 kcal/mol

Physical Properties
Molecular Weight: 368.13 g/mol	logS: -5.13662	SlogP: 3.4517	Reactive groups: 0

Topological Properties
Globularity: 0.0848606	Sterimol/B1: 2.45918	Sterimol/B2: 3.23437	Sterimol/B3: 3.97186
Sterimol/B4: 6.60298	Sterimol/L: 16.0959

Surface and Volume Properties
Accessible surface: 488.32	Positive charged surface: 185.062	Negative charged surface: 303.258	Volume: 249.875
Hydrophobic surface: 389.659	Hydrophilic surface: 98.661

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.