MMsINC Database Search


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MMsINC code: MMs03410570

Type: Neutral
Formula: C₁₆H₂₀N₈

SMILES:

n1c(N)c2nc(-c3ccc(N(CC)CC)cc3)c(nc2nc1N)N

InChI:

InChI=1/C16H20N8/c1-3-24(4-2)10-7-5-9(6-8-10)11-13(17)21-15-12(20-11)14(18)22-16(19)23-15/h5-8H,3-4H2,1-2H3,(H6,17,18,19,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9432 kcal/mol

Physical Properties
Molecular Weight: 324.392 g/mol	logS: -4.18791	SlogP: 1.6796	Reactive groups: 0

Topological Properties
Globularity: 0.0258096	Sterimol/B1: 2.32588	Sterimol/B2: 2.82113	Sterimol/B3: 3.29282
Sterimol/B4: 7.61851	Sterimol/L: 17.0765

Surface and Volume Properties
Accessible surface: 577.759	Positive charged surface: 418.575	Negative charged surface: 156.404	Volume: 312.25
Hydrophobic surface: 235.41	Hydrophilic surface: 342.349

Pharmacophoric Properties
Hydrogen bond donors: 3	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.