MMsINC Database Search


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MMsINC code: MMs02920072

Type: Neutral
Formula: C₁₇H₁₂IN₃O₂

SMILES:

Ic1cn[nH]c1C(=O)Nc1ccccc1C(=O)c1ccccc1

InChI:

InChI=1/C17H12IN3O2/c18-13-10-19-21-15(13)17(23)20-14-9-5-4-8-12(14)16(22)11-6-2-1-3-7-11/h1-10H,(H,19,21)(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2383 kcal/mol

Physical Properties
Molecular Weight: 417.206 g/mol	logS: -5.00816	SlogP: 3.4976	Reactive groups: 0

Topological Properties
Globularity: 0.198985	Sterimol/B1: 2.68425	Sterimol/B2: 3.07227	Sterimol/B3: 5.37758
Sterimol/B4: 9.73527	Sterimol/L: 13.1092

Surface and Volume Properties
Accessible surface: 553.488	Positive charged surface: 258.211	Negative charged surface: 295.277	Volume: 305.375
Hydrophobic surface: 450.216	Hydrophilic surface: 103.272

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.