MMsINC Database Search


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MMsINC code: MMs01981179

Type: Neutral
Formula: C₁₆H₁₁IN₂O₂

SMILES:

Ic1ccccc1NC(=O)\C(=C\c1ccccc1O)\C#N

InChI:

InChI=1/C16H11IN2O2/c17-13-6-2-3-7-14(13)19-16(21)12(10-18)9-11-5-1-4-8-15(11)20/h1-9,20H,(H,19,21)/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.579 kcal/mol

Physical Properties
Molecular Weight: 390.18 g/mol	logS: -4.87722	SlogP: 3.54248	Reactive groups: 0

Topological Properties
Globularity: 0.010336	Sterimol/B1: 2.48636	Sterimol/B2: 3.04716	Sterimol/B3: 4.2195
Sterimol/B4: 5.73492	Sterimol/L: 16.4587

Surface and Volume Properties
Accessible surface: 537.019	Positive charged surface: 237.243	Negative charged surface: 299.776	Volume: 284.5
Hydrophobic surface: 413.844	Hydrophilic surface: 123.175

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: no related molecules available.