MMsINC Database Search


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MMsINC code: MMs02819816

Type: Neutral
Formula: C₁₀H₁₈N₄

SMILES:

n1c(C)c(CCCCC)c(nc1N)N

InChI:

InChI=1/C10H18N4/c1-3-4-5-6-8-7(2)13-10(12)14-9(8)11/h3-6H2,1-2H3,(H4,11,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-15.9935 kcal/mol

Physical Properties
Molecular Weight: 194.282 g/mol	logS: -3.17724	SlogP: 1.68209	Reactive groups: 0

Topological Properties
Globularity: 0.0744563	Sterimol/B1: 2.63518	Sterimol/B2: 3.46076	Sterimol/B3: 4.61942
Sterimol/B4: 4.65199	Sterimol/L: 14.179

Surface and Volume Properties
Accessible surface: 433.235	Positive charged surface: 327.964	Negative charged surface: 105.271	Volume: 206
Hydrophobic surface: 242.317	Hydrophilic surface: 190.918

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.