MMsINC Database Search


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MMsINC code: MMs02082024

Type: Neutral
Formula: C₁₂H₂₀N₆

SMILES:

n1cnc2n(nnc2c1N(CCCC)CC)CC

InChI:

InChI=1/C12H20N6/c1-4-7-8-17(5-2)11-10-12(14-9-13-11)18(6-3)16-15-10/h9H,4-8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9831 kcal/mol

Physical Properties
Molecular Weight: 248.334 g/mol	logS: -2.65532	SlogP: 2.134	Reactive groups: 0

Topological Properties
Globularity: 0.102794	Sterimol/B1: 2.38278	Sterimol/B2: 3.38209	Sterimol/B3: 5.26082
Sterimol/B4: 6.99406	Sterimol/L: 15.4042

Surface and Volume Properties
Accessible surface: 515.464	Positive charged surface: 383.012	Negative charged surface: 132.452	Volume: 254.625
Hydrophobic surface: 347.051	Hydrophilic surface: 168.413

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.