MMsINC Database Search


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MMsINC code: MMs03202957

Type: Neutral
Formula: C₁₃H₁₆N₄

SMILES:

n1c(CCC)c(-c2ccccc2)c(nc1N)N

InChI:

InChI=1/C13H16N4/c1-2-6-10-11(9-7-4-3-5-8-9)12(14)17-13(15)16-10/h3-5,7-8H,2,6H2,1H3,(H4,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.3347 kcal/mol

Physical Properties
Molecular Weight: 228.299 g/mol	logS: -4.09926	SlogP: 2.26047	Reactive groups: 0

Topological Properties
Globularity: 0.169368	Sterimol/B1: 2.18862	Sterimol/B2: 3.02964	Sterimol/B3: 4.15963
Sterimol/B4: 8.75558	Sterimol/L: 12.7664

Surface and Volume Properties
Accessible surface: 455.977	Positive charged surface: 319.286	Negative charged surface: 136.006	Volume: 232.625
Hydrophobic surface: 268.697	Hydrophilic surface: 187.28

Pharmacophoric Properties
Hydrogen bond donors: 2	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.