MMsINC Database Search


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MMsINC code: MMs01579089

Type: Neutral
Formula: C₁₅H₁₁IN₂O₂

SMILES:

Ic1ccc(OCC(=O)Nc2cc(ccc2)C#N)cc1

InChI:

InChI=1/C15H11IN2O2/c16-12-4-6-14(7-5-12)20-10-15(19)18-13-3-1-2-11(8-13)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)=76.4581 kcal/mol

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

Topological Properties
Globularity: 0.0148678	Sterimol/B1: 2.18851	Sterimol/B2: 2.88095	Sterimol/B3: 3.21752
Sterimol/B4: 6.57416	Sterimol/L: 18.2854

Surface and Volume Properties
Accessible surface: 544.256	Positive charged surface: 246.017	Negative charged surface: 298.239	Volume: 274.75
Hydrophobic surface: 412.146	Hydrophilic surface: 132.11

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.