MMsINC Database Search


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MMsINC code: MMs03168562

Type: Neutral
Formula: C₁₄H₂₀N₆

SMILES:

n1c(N)c(CCCCc2ccc(N)cc2)c(nc1N)N

InChI:

InChI=1/C14H20N6/c15-10-7-5-9(6-8-10)3-1-2-4-11-12(16)19-14(18)20-13(11)17/h5-8H,1-4,15H2,(H6,16,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.407941 kcal/mol

Physical Properties
Molecular Weight: 272.356 g/mol	logS: -3.60381	SlogP: 1.37074	Reactive groups: 0

Topological Properties
Globularity: 0.0310002	Sterimol/B1: 2.70894	Sterimol/B2: 3.34717	Sterimol/B3: 3.49773
Sterimol/B4: 5.74683	Sterimol/L: 17.9408

Surface and Volume Properties
Accessible surface: 533.926	Positive charged surface: 383.182	Negative charged surface: 150.744	Volume: 270
Hydrophobic surface: 246.304	Hydrophilic surface: 287.622

Pharmacophoric Properties
Hydrogen bond donors: 4	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.