MMsINC Database Search


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MMsINC code: MMs00640722

Type: Neutral
Formula: C₁₆H₁₀INO₄

SMILES:

Ic1ccccc1C=1OC(=O)c2cc(OC(=O)C)ccc2N=1

InChI:

InChI=1/C16H10INO4/c1-9(19)21-10-6-7-14-12(8-10)16(20)22-15(18-14)11-4-2-3-5-13(11)17/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.984 kcal/mol

Physical Properties
Molecular Weight: 407.163 g/mol	logS: -5.8602	SlogP: 3.4652	Reactive groups: 0

Topological Properties
Globularity: 0.0157304	Sterimol/B1: 2.83154	Sterimol/B2: 3.15243	Sterimol/B3: 4.45023
Sterimol/B4: 5.36687	Sterimol/L: 17.1284

Surface and Volume Properties
Accessible surface: 525.055	Positive charged surface: 245.988	Negative charged surface: 279.067	Volume: 284.125
Hydrophobic surface: 417.64	Hydrophilic surface: 107.415

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.