MMsINC Database Search


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MMsINC code: MMs00692329

Type: Neutral
Formula: C₁₄H₁₁IN₂O₃

SMILES:

Ic1cc(C)c(NC(=O)c2ccccc2[N+](=O)[O-])cc1

InChI:

InChI=1/C14H11IN2O3/c1-9-8-10(15)6-7-12(9)16-14(18)11-4-2-3-5-13(11)17(19)20/h2-8H,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1178 kcal/mol

Physical Properties
Molecular Weight: 382.157 g/mol	logS: -5.29709	SlogP: 3.76012	Reactive groups: 0

Topological Properties
Globularity: 0.0263287	Sterimol/B1: 2.11109	Sterimol/B2: 2.55841	Sterimol/B3: 3.38696
Sterimol/B4: 7.31131	Sterimol/L: 15.9026

Surface and Volume Properties
Accessible surface: 500.769	Positive charged surface: 193.698	Negative charged surface: 307.071	Volume: 265.625
Hydrophobic surface: 408.403	Hydrophilic surface: 92.366

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.