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MMsINC code: MMs02295539

Type: Neutral
Formula: C₁₆H₂₀N₆O₂

SMILES:

OCCN(CCO)c1ncnc2n(cnc12)-c1cc(N)c(cc1)C

InChI:

InChI=1/C16H20N6O2/c1-11-2-3-12(8-13(11)17)22-10-20-14-15(18-9-19-16(14)22)21(4-6-23)5-7-24/h2-3,8-10,23-24H,4-7,17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=171.238 kcal/mol

Physical Properties
Molecular Weight: 328.376 g/mol	logS: -2.90475	SlogP: 0.49712	Reactive groups: 0

Topological Properties
Globularity: 0.0665988	Sterimol/B1: 3.27324	Sterimol/B2: 3.97984	Sterimol/B3: 4.29028
Sterimol/B4: 4.87163	Sterimol/L: 16.948

Surface and Volume Properties
Accessible surface: 572.279	Positive charged surface: 445.821	Negative charged surface: 126.458	Volume: 308.5
Hydrophobic surface: 361.62	Hydrophilic surface: 210.659

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.