MMsINC Database Search


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MMsINC code: MMs00813671

Type: Neutral
Formula: C₁₃H₁₀INO

SMILES:

Ic1ccc(cc1)C(=O)\C=C\c1[nH]ccc1

InChI:

InChI=1/C13H10INO/c14-11-5-3-10(4-6-11)13(16)8-7-12-2-1-9-15-12/h1-9,15H/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2488 kcal/mol

Physical Properties
Molecular Weight: 323.133 g/mol	logS: -3.55117	SlogP: 3.5154	Reactive groups: 1

Topological Properties
Globularity: 4.88878e-07	Sterimol/B1: 2.35666	Sterimol/B2: 2.35934	Sterimol/B3: 3.86811
Sterimol/B4: 4.416	Sterimol/L: 16.2868

Surface and Volume Properties
Accessible surface: 469.306	Positive charged surface: 178.876	Negative charged surface: 290.431	Volume: 233.5
Hydrophobic surface: 391.906	Hydrophilic surface: 77.4

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.