MMsINC Database Search


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MMsINC code: MMs00517368

Type: Neutral
Formula: C₁₃H₁₀IN₃O₂

SMILES:

Ic1cc(\C=N\NC(=O)c2ncccc2)c(O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6867 kcal/mol

Physical Properties
Molecular Weight: 367.146 g/mol	logS: -3.0625	SlogP: 2.1557	Reactive groups: 0

Topological Properties
Globularity: 0.0013024	Sterimol/B1: 2.3017	Sterimol/B2: 2.4143	Sterimol/B3: 3.12523
Sterimol/B4: 5.50907	Sterimol/L: 17.4216

Surface and Volume Properties
Accessible surface: 518.525	Positive charged surface: 268.073	Negative charged surface: 250.453	Volume: 256.625
Hydrophobic surface: 395.978	Hydrophilic surface: 122.547

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.