NCID-ZINC05047542

MMsINC code: MMs02432183

• Type: Neutral
• Formula: C₁₅H₂₃N₅O₄
• SMILES: O1C(CO)C(O)C(O)C1n1c2ncnc(NCCCCC)c2nc1
• InChI: InChI=1/C15H23N5O4/c1-2-3-4-5-16-13-10-14(18-7-17-13)20(8-19-10)15-12(23)11(22)9(6-21)24-15/h7-9,11-12,15,21-23H,2-6H2,1H3,(H,16,17,18)/t9-,11+,12-,15-/m0/s1

Potential Energy
Epot(MMFF94)=79.7431 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 337.38 g/mol
• logS: -2.59768
• SlogP: 0.1354
• Reactive groups: 0

Topological Properties

• Globularity: 0.028451
• Sterimol/B1: 3.49117
• Sterimol/B2: 3.50297
• Sterimol/B3: 3.87856
• Sterimol/B4: 5.52587
• Sterimol/L: 20.0062

Surface and Volume Properties

• Accessible surface: 615.08
• Positive charged surface: 495.977
• Negative charged surface: 119.103
• Volume: 314.25
• Hydrophobic surface: 350.565
• Hydrophilic surface: 264.515

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