PUBCHEM-ZINC05941288

MMsINC code: MMs03454339

• Type: Neutral
• Formula: C₁₆H₂₄N₆O₃
• SMILES: O1C(CO)C(NC2CCCCC2)C(O)C1n1c2ncnc(N)c2nc1
• InChI: InChI=1/C16H24N6O3/c17-14-12-15(19-7-18-14)22(8-20-12)16-13(24)11(10(6-23)25-16)21-9-4-2-1-3-5-9/h7-11,13,16,21,23-24H,1-6H2,(H2,17,18,19)/t10-,11-,13+,16-/m1/s1

Potential Energy
Epot(MMFF94)=78.7519 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 348.407 g/mol
• logS: -2.4033
• SlogP: 0.0455
• Reactive groups: 0

Topological Properties

• Globularity: 0.11352
• Sterimol/B1: 2.37272
• Sterimol/B2: 2.70497
• Sterimol/B3: 5.50932
• Sterimol/B4: 8.65018
• Sterimol/L: 15.9222

Surface and Volume Properties

• Accessible surface: 589.925
• Positive charged surface: 464.412
• Negative charged surface: 125.512
• Volume: 321.625
• Hydrophobic surface: 339.336
• Hydrophilic surface: 250.589

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1