MMsINC Database Search


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MMsINC code: MMs02619030

Type: Neutral
Formula: C₁₃H₁₆N₄

SMILES:

n1c(N)c2c(nc1N1CCCCC1)cccc2

InChI:

InChI=1/C13H16N4/c14-12-10-6-2-3-7-11(10)15-13(16-12)17-8-4-1-5-9-17/h2-3,6-7H,1,4-5,8-9H2,(H2,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3097 kcal/mol

Physical Properties
Molecular Weight: 228.299 g/mol	logS: -3.44986	SlogP: 2.2023	Reactive groups: 0

Topological Properties
Globularity: 0.0368922	Sterimol/B1: 2.95425	Sterimol/B2: 3.21154	Sterimol/B3: 3.96287
Sterimol/B4: 5.31476	Sterimol/L: 14.0739

Surface and Volume Properties
Accessible surface: 448.197	Positive charged surface: 322.743	Negative charged surface: 119.919	Volume: 226.875
Hydrophobic surface: 343.75	Hydrophilic surface: 104.447

Pharmacophoric Properties
Hydrogen bond donors: 1	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.