NCID-ZINC05047540

MMsINC code: MMs02432179

• 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)=87.9175 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: 0.0330764
• Sterimol/B1: 3.6277
• Sterimol/B2: 3.62982
• Sterimol/B3: 3.84354
• Sterimol/B4: 5.67485
• Sterimol/L: 20.0048

Surface and Volume Properties

• Accessible surface: 613.899
• Positive charged surface: 502.643
• Negative charged surface: 111.256
• Volume: 312.625
• Hydrophobic surface: 357.25
• Hydrophilic surface: 256.649

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