MMsINC Database Search


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MMsINC code: MMs02094877

Type: Neutral
Formula: C₁₃H₁₁IN₂O₂

SMILES:

Ic1ccc(nc1)NC(=O)c1cc(OC)ccc1

InChI:

InChI=1/C13H11IN2O2/c1-18-11-4-2-3-9(7-11)13(17)16-12-6-5-10(14)8-15-12/h2-8H,1H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0019 kcal/mol

Physical Properties
Molecular Weight: 354.147 g/mol	logS: -3.44989	SlogP: 2.9471	Reactive groups: 0

Topological Properties
Globularity: 0.00386422	Sterimol/B1: 2.36531	Sterimol/B2: 2.45189	Sterimol/B3: 3.14222
Sterimol/B4: 5.27908	Sterimol/L: 17.5158

Surface and Volume Properties
Accessible surface: 496.664	Positive charged surface: 263.832	Negative charged surface: 232.833	Volume: 251.75
Hydrophobic surface: 433.393	Hydrophilic surface: 63.271

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.