MMsINC Database Search


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MMsINC code: MMs01523167

Type: Neutral
Formula: C₁₅H₁₁IN₂O₂

SMILES:

Ic1ccccc1NC(=O)COc1ccccc1C#N

InChI:

InChI=1/C15H11IN2O2/c16-12-6-2-3-7-13(12)18-15(19)10-20-14-8-4-1-5-11(14)9-17/h1-8H,10H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3633 kcal/mol

Physical Properties
Molecular Weight: 378.169 g/mol	logS: -4.77414	SlogP: 3.18038	Reactive groups: 0

Topological Properties
Globularity: 0.0145168	Sterimol/B1: 2.64384	Sterimol/B2: 3.26587	Sterimol/B3: 5.04204
Sterimol/B4: 6.02247	Sterimol/L: 16.3125

Surface and Volume Properties
Accessible surface: 542.438	Positive charged surface: 246.88	Negative charged surface: 295.559	Volume: 275.625
Hydrophobic surface: 427.966	Hydrophilic surface: 114.472

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.