NCID-ZINC05411770

MMsINC code: MMs02460358

• 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)=94.0403 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: 0.0665841
• Sterimol/B1: 3.13089
• Sterimol/B2: 3.3614
• Sterimol/B3: 3.55124
• Sterimol/B4: 5.27007
• Sterimol/L: 14.1714

Surface and Volume Properties

• Accessible surface: 489.204
• Positive charged surface: 398.43
• Negative charged surface: 84.5216
• Volume: 241.625
• Hydrophobic surface: 258.125
• Hydrophilic surface: 231.079

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