NCID-ZINC05022609

MMsINC code: MMs02428941

• Type: Neutral
• Formula: C₁₄H₂₂N₆O₄
• SMILES: O1C(CO)C(O)C(O)C1n1c2ncnc(NCCCCN)c2nc1
• InChI: InChI=1/C14H22N6O4/c15-3-1-2-4-16-12-9-13(18-6-17-12)20(7-19-9)14-11(23)10(22)8(5-21)24-14/h6-8,10-11,14,21-23H,1-5,15H2,(H,16,17,18)/t8-,10+,11-,14-/m0/s1

Potential Energy
Epot(MMFF94)=77.9215 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 338.368 g/mol
• logS: -1.13316
• SlogP: -1.3159
• Reactive groups: 0

Topological Properties

• Globularity: 0.0293745
• Sterimol/B1: 2.43298
• Sterimol/B2: 2.53
• Sterimol/B3: 4.58112
• Sterimol/B4: 6.8975
• Sterimol/L: 19.7338

Surface and Volume Properties

• Accessible surface: 610.016
• Positive charged surface: 502.419
• Negative charged surface: 107.597
• Volume: 307.875
• Hydrophobic surface: 300.744
• Hydrophilic surface: 309.272

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• 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