MMsINC Database Search


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MMsINC code: MMs00783130

Type: Neutral
Formula: C₁₄H₉IN₂O₂

SMILES:

Ic1ccc(nc1)NC(=O)c1oc2c(c1)cccc2

InChI:

InChI=1/C14H9IN2O2/c15-10-5-6-13(16-8-10)17-14(18)12-7-9-3-1-2-4-11(9)19-12/h1-8H,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9961 kcal/mol

Physical Properties
Molecular Weight: 364.142 g/mol	logS: -4.99776	SlogP: 3.6847	Reactive groups: 0

Topological Properties
Globularity: 0.000392171	Sterimol/B1: 2.25182	Sterimol/B2: 2.46418	Sterimol/B3: 3.6833
Sterimol/B4: 4.36735	Sterimol/L: 17.8501

Surface and Volume Properties
Accessible surface: 509.988	Positive charged surface: 239.711	Negative charged surface: 264.433	Volume: 255.875
Hydrophobic surface: 438.927	Hydrophilic surface: 71.061

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.