MMsINC Database Search


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MMsINC code: MMs03535152

Type: Neutral
Formula: C₁₂H₁₁I₂NO₂

SMILES:

IC=1C(Oc2c(ccc(NCC)c2I)C=1C)=O

InChI:

InChI=1/C12H11I2NO2/c1-3-15-8-5-4-7-6(2)9(13)12(16)17-11(7)10(8)14/h4-5,15H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3372 kcal/mol

Physical Properties
Molecular Weight: 455.033 g/mol	logS: -5.77696	SlogP: 3.9169	Reactive groups: 0

Topological Properties
Globularity: 0.0153268	Sterimol/B1: 2.37564	Sterimol/B2: 2.51418	Sterimol/B3: 3.82716
Sterimol/B4: 5.79687	Sterimol/L: 15.3408

Surface and Volume Properties
Accessible surface: 486.088	Positive charged surface: 207.253	Negative charged surface: 278.835	Volume: 262.875
Hydrophobic surface: 405.965	Hydrophilic surface: 80.123

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.