NCID-ZINC05411774

MMsINC code: MMs02460362

• Type: Neutral
• Formula: C₁₁H₁₅N₅O₄
• SMILES: O1C(CO)C(O)C(O)C1n1ncc2c1ncnc2NC
• InChI: InChI=1/C11H15N5O4/c1-12-9-5-2-15-16(10(5)14-4-13-9)11-8(19)7(18)6(3-17)20-11/h2,4,6-8,11,17-19H,3H2,1H3,(H,12,13,14)/t6-,7+,8-,11+/m0/s1

Potential Energy
Epot(MMFF94)=94.2606 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 281.272 g/mol
• logS: -0.90128
• SlogP: -1.425
• Reactive groups: 0

Topological Properties

• Globularity: 0.0807959
• Sterimol/B1: 3.2357
• Sterimol/B2: 3.34211
• Sterimol/B3: 3.59074
• Sterimol/B4: 5.09723
• Sterimol/L: 14.1261

Surface and Volume Properties

• Accessible surface: 488.847
• Positive charged surface: 400.166
• Negative charged surface: 82.4299
• Volume: 242.75
• Hydrophobic surface: 257.599
• Hydrophilic surface: 231.248

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