MMsINC Database Search


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MMsINC code: MMs01593177

Type: Neutral
Formula: C₁₅H₁₀INO₄

SMILES:

Ic1ccc(cc1)C(=O)\C=C\c1cc([N+](=O)[O-])c(O)cc1

InChI:

InChI=1/C15H10INO4/c16-12-5-3-11(4-6-12)14(18)7-1-10-2-8-15(19)13(9-10)17(20)21/h1-9,19H/b7-1+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9545 kcal/mol

Physical Properties
Molecular Weight: 395.152 g/mol	logS: -5.38331	SlogP: 3.8011	Reactive groups: 1

Topological Properties
Globularity: 0.00130285	Sterimol/B1: 2.31885	Sterimol/B2: 2.39715	Sterimol/B3: 2.94477
Sterimol/B4: 5.55345	Sterimol/L: 18.1322

Surface and Volume Properties
Accessible surface: 537.508	Positive charged surface: 187.066	Negative charged surface: 350.443	Volume: 275.125
Hydrophobic surface: 382.726	Hydrophilic surface: 154.782

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.