MMsINC Database Search


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MMsINC code: MMs00692205

Type: Neutral
Formula: C₁₃H₉IN₂O₃

SMILES:

Ic1ccccc1NC(=O)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C13H9IN2O3/c14-10-6-2-3-7-11(10)15-13(17)9-5-1-4-8-12(9)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)=89.3013 kcal/mol

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

Topological Properties
Globularity: 0.102657	Sterimol/B1: 2.45697	Sterimol/B2: 3.01073	Sterimol/B3: 5.69228
Sterimol/B4: 6.47684	Sterimol/L: 14.2178

Surface and Volume Properties
Accessible surface: 478.915	Positive charged surface: 180.686	Negative charged surface: 298.229	Volume: 248.375
Hydrophobic surface: 391.101	Hydrophilic surface: 87.814

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.