MMsINC Database Search


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MMsINC code: MMs02244306

Type: Neutral
Formula: C₁₂H₁₅N₅

SMILES:

n1c(CC)c(-c2ccc(N)cc2)c(nc1N)N

InChI:

InChI=1/C12H15N5/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2,13H2,1H3,(H4,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.999 kcal/mol

Physical Properties
Molecular Weight: 229.287 g/mol	logS: -3.30492	SlogP: 1.45257	Reactive groups: 0

Topological Properties
Globularity: 0.126804	Sterimol/B1: 2.46524	Sterimol/B2: 2.47857	Sterimol/B3: 4.64934
Sterimol/B4: 7.65415	Sterimol/L: 13.6032

Surface and Volume Properties
Accessible surface: 447.721	Positive charged surface: 326.234	Negative charged surface: 120.925	Volume: 223.75
Hydrophobic surface: 197.582	Hydrophilic surface: 250.139

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.