MMsINC Database Search


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MMsINC code: MMs02814401

Type: Neutral
Formula: C₁₁H₁₂IN₅

SMILES:

Ic1c(nc(nc1N)N)Nc1ccccc1C

InChI:

InChI=1/C11H12IN5/c1-6-4-2-3-5-7(6)15-10-8(12)9(13)16-11(14)17-10/h2-5H,1H3,(H5,13,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.8738 kcal/mol

Physical Properties
Molecular Weight: 341.156 g/mol	logS: -3.72607	SlogP: 2.29762	Reactive groups: 0

Topological Properties
Globularity: 0.030202	Sterimol/B1: 2.20222	Sterimol/B2: 3.41037	Sterimol/B3: 3.49196
Sterimol/B4: 6.91728	Sterimol/L: 12.9182

Surface and Volume Properties
Accessible surface: 463.381	Positive charged surface: 256.895	Negative charged surface: 206.487	Volume: 237.25
Hydrophobic surface: 295.934	Hydrophilic surface: 167.447

Pharmacophoric Properties
Hydrogen bond donors: 3	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.