NCID-ZINC05411772

MMsINC code: MMs02460360

• 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)=85.7512 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: 0.0773953
• Sterimol/B1: 3.23394
• Sterimol/B2: 3.43034
• Sterimol/B3: 3.74713
• Sterimol/B4: 4.86879
• Sterimol/L: 15.1018

Surface and Volume Properties

• Accessible surface: 501.186
• Positive charged surface: 403.313
• Negative charged surface: 91.6213
• Volume: 244.875
• Hydrophobic surface: 264.23
• Hydrophilic surface: 236.956

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