MMsINC Database Search


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MMsINC code: MMs00216506

Type: Neutral
Formula: C₁₆H₁₀INO₂

SMILES:

Ic1ccc(cc1)-c1nc2c(cccc2)c(c1)C(O)=O

InChI:

InChI=1/C16H10INO2/c17-11-7-5-10(6-8-11)15-9-13(16(19)20)12-3-1-2-4-14(12)18-15/h1-9H,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7399 kcal/mol

Physical Properties
Molecular Weight: 375.165 g/mol	logS: -5.32952	SlogP: 4.2046	Reactive groups: 0

Topological Properties
Globularity: 0.000100973	Sterimol/B1: 2.35684	Sterimol/B2: 2.35916	Sterimol/B3: 3.69739
Sterimol/B4: 7.00509	Sterimol/L: 16.0794

Surface and Volume Properties
Accessible surface: 505.132	Positive charged surface: 207.131	Negative charged surface: 286.93	Volume: 269.5
Hydrophobic surface: 398.203	Hydrophilic surface: 106.929

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00216507
ASINEX-ZINC00910843