MMsINC Database Search


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MMsINC code: MMs00042461

Type: Neutral
Formula: C₈H₁₄N₄

SMILES:

n1c(cc(nc1N)N)C(C)(C)C

InChI:

InChI=1/C8H14N4/c1-8(2,3)5-4-6(9)12-7(10)11-5/h4H,1-3H3,(H4,9,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-10.1649 kcal/mol

Physical Properties
Molecular Weight: 166.228 g/mol	logS: -1.5612	SlogP: 0.9385	Reactive groups: 0

Topological Properties
Globularity: 0.155251	Sterimol/B1: 2.21185	Sterimol/B2: 3.99752	Sterimol/B3: 4.89187
Sterimol/B4: 4.98487	Sterimol/L: 9.79395

Surface and Volume Properties
Accessible surface: 374.238	Positive charged surface: 278.28	Negative charged surface: 95.9586	Volume: 171.75
Hydrophobic surface: 144.57	Hydrophilic surface: 229.668

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.