MMsINC Database Search


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MMsINC code: MMs01974647

Type: Neutral
Formula: C₁₁H₁₂IN₃O

SMILES:

Ic1cc2c(ncnc2NCC(O)C)cc1

InChI:

InChI=1/C11H12IN3O/c1-7(16)5-13-11-9-4-8(12)2-3-10(9)14-6-15-11/h2-4,6-7,16H,5H2,1H3,(H,13,14,15)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3534 kcal/mol

Physical Properties
Molecular Weight: 329.141 g/mol	logS: -3.35833	SlogP: 2.0271	Reactive groups: 0

Topological Properties
Globularity: 0.0317744	Sterimol/B1: 2.38718	Sterimol/B2: 3.29989	Sterimol/B3: 5.38236
Sterimol/B4: 6.1073	Sterimol/L: 13.5131

Surface and Volume Properties
Accessible surface: 469.134	Positive charged surface: 255.287	Negative charged surface: 208.165	Volume: 231.75
Hydrophobic surface: 321.837	Hydrophilic surface: 147.297

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.