MMsINC Database Search


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MMsINC code: MMs01953795

Type: Neutral
Formula: C₁₂H₁₀INO₂

SMILES:

Ic1[n+]([O-])c(Cc2ccccc2)c(O)cc1

InChI:

InChI=1/C12H10INO2/c13-12-7-6-11(15)10(14(12)16)8-9-4-2-1-3-5-9/h1-7,15H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9236 kcal/mol

Physical Properties
Molecular Weight: 327.121 g/mol	logS: -3.35671	SlogP: 2.22097	Reactive groups: 0

Topological Properties
Globularity: 0.152083	Sterimol/B1: 2.32898	Sterimol/B2: 4.33228	Sterimol/B3: 4.61874
Sterimol/B4: 5.24299	Sterimol/L: 11.9094

Surface and Volume Properties
Accessible surface: 437.252	Positive charged surface: 185.121	Negative charged surface: 252.131	Volume: 225.875
Hydrophobic surface: 389.223	Hydrophilic surface: 48.029

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.