MMsINC Database Search


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MMsINC code: MMs01580145

Type: Neutral
Formula: C₁₄H₁₁IN₂O₃

SMILES:

Ic1cc(NC(=O)COC(=O)c2ncccc2)ccc1

InChI:

InChI=1/C14H11IN2O3/c15-10-4-3-5-11(8-10)17-13(18)9-20-14(19)12-6-1-2-7-16-12/h1-8H,9H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9866 kcal/mol

Physical Properties
Molecular Weight: 382.157 g/mol	logS: -3.64934	SlogP: 2.4817	Reactive groups: 0

Topological Properties
Globularity: 0.0142914	Sterimol/B1: 2.85082	Sterimol/B2: 3.67592	Sterimol/B3: 3.91734
Sterimol/B4: 4.46174	Sterimol/L: 18.4061

Surface and Volume Properties
Accessible surface: 548.093	Positive charged surface: 273.906	Negative charged surface: 274.187	Volume: 268.875
Hydrophobic surface: 439.061	Hydrophilic surface: 109.032

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.