MMsINC Database Search


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MMsINC code: MMs01624091

Type: Neutral
Formula: C₁₅H₁₁IN₂O₂

SMILES:

Ic1ccccc1NC(=O)COc1ccc(cc1)C#N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6747 kcal/mol

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

Topological Properties
Globularity: 0.00901433	Sterimol/B1: 2.17535	Sterimol/B2: 2.51683	Sterimol/B3: 3.40764
Sterimol/B4: 7.00819	Sterimol/L: 18.2781

Surface and Volume Properties
Accessible surface: 535.614	Positive charged surface: 241.351	Negative charged surface: 294.263	Volume: 273.5
Hydrophobic surface: 416.913	Hydrophilic surface: 118.701

Pharmacophoric Properties
Hydrogen bond donors: 1	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.