MMsINC Database Search


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MMsINC code: MMs02819807

Type: Neutral
Formula: C₁₃H₁₄N₆

SMILES:

[nH]1c2nc(nc(N)c2nc1CCc1ccccc1)N

InChI:

InChI=1/C13H14N6/c14-11-10-12(19-13(15)18-11)17-9(16-10)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H5,14,15,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.1627 kcal/mol

Physical Properties
Molecular Weight: 254.297 g/mol	logS: -3.52292	SlogP: 1.30244	Reactive groups: 0

Topological Properties
Globularity: 0.0249459	Sterimol/B1: 2.94273	Sterimol/B2: 3.02542	Sterimol/B3: 3.52996
Sterimol/B4: 4.62696	Sterimol/L: 16.7208

Surface and Volume Properties
Accessible surface: 498.355	Positive charged surface: 350.96	Negative charged surface: 147.394	Volume: 239.625
Hydrophobic surface: 272.916	Hydrophilic surface: 225.439

Pharmacophoric Properties
Hydrogen bond donors: 5	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.