MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00199477

Type: Neutral
Formula: C₁₅H₁₄IN₃O₃

SMILES:

Ic1cc(\C=N\NC(=O)c2cccnc2)c(O)c(OCC)c1

InChI:

InChI=1/C15H14IN3O3/c1-2-22-13-7-12(16)6-11(14(13)20)9-18-19-15(21)10-4-3-5-17-8-10/h3-9,20H,2H2,1H3,(H,19,21)/b18-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.415 kcal/mol

Physical Properties
Molecular Weight: 411.199 g/mol	logS: -3.28717	SlogP: 2.5544	Reactive groups: 0

Topological Properties
Globularity: 0.0051044	Sterimol/B1: 2.00327	Sterimol/B2: 2.37889	Sterimol/B3: 2.41975
Sterimol/B4: 9.16913	Sterimol/L: 18.2059

Surface and Volume Properties
Accessible surface: 594.329	Positive charged surface: 348.511	Negative charged surface: 245.818	Volume: 301.5
Hydrophobic surface: 443.779	Hydrophilic surface: 150.55

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.