MMsINC Database Search


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MMsINC code: MMs02395330

Type: Neutral
Formula: C₁₁H₁₂N₆O

SMILES:

O=Nc1c(nc(nc1N)N)Nc1ccccc1C

InChI:

InChI=1/C11H12N6O/c1-6-4-2-3-5-7(6)14-10-8(17-18)9(12)15-11(13)16-10/h2-5H,1H3,(H5,12,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5705 kcal/mol

Physical Properties
Molecular Weight: 244.258 g/mol	logS: -3.19149	SlogP: 2.09092	Reactive groups: 0

Topological Properties
Globularity: 0.0312169	Sterimol/B1: 2.19737	Sterimol/B2: 2.37952	Sterimol/B3: 3.23371
Sterimol/B4: 7.13839	Sterimol/L: 13.0345

Surface and Volume Properties
Accessible surface: 447.755	Positive charged surface: 272.159	Negative charged surface: 175.597	Volume: 221.125
Hydrophobic surface: 263.56	Hydrophilic surface: 184.195

Pharmacophoric Properties
Hydrogen bond donors: 3	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.