MMsINC Database Search


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MMsINC code: MMs01083358

Type: Neutral
Formula: C₁₃H₁₀IN₃O₂

SMILES:

Ic1cc(ccc1O)\C=N\NC(=O)c1cccnc1

InChI:

InChI=1/C13H10IN3O2/c14-11-6-9(3-4-12(11)18)7-16-17-13(19)10-2-1-5-15-8-10/h1-8,18H,(H,17,19)/b16-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1837 kcal/mol

Physical Properties
Molecular Weight: 367.146 g/mol	logS: -2.90958	SlogP: 2.1557	Reactive groups: 0

Topological Properties
Globularity: 0.00124761	Sterimol/B1: 2.2047	Sterimol/B2: 2.5113	Sterimol/B3: 4.75511
Sterimol/B4: 4.85405	Sterimol/L: 16.9555

Surface and Volume Properties
Accessible surface: 515.925	Positive charged surface: 271.339	Negative charged surface: 244.586	Volume: 258.5
Hydrophobic surface: 383.357	Hydrophilic surface: 132.568

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.