NCID-ZINC04776039

MMsINC code: MMs02404570

• Type: Neutral
• Formula: C₁₂H₁₅N₅O₅
• SMILES: O1C(C(OCC)=O)C(O)C(O)C1n1c2ncnc(N)c2nc1
• InChI: InChI=1/C12H15N5O5/c1-2-21-12(20)8-6(18)7(19)11(22-8)17-4-16-5-9(13)14-3-15-10(5)17/h3-4,6-8,11,18-19H,2H2,1H3,(H2,13,14,15)/t6-,7-,8+,11+/m0/s1

Potential Energy
Epot(MMFF94)=85.6542 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 309.282 g/mol
• logS: -1.9006
• SlogP: -1.3137
• Reactive groups: 0

Topological Properties

• Globularity: 0.0522058
• Sterimol/B1: 3.07705
• Sterimol/B2: 3.22639
• Sterimol/B3: 4.36491
• Sterimol/B4: 5.29981
• Sterimol/L: 16.5322

Surface and Volume Properties

• Accessible surface: 520.942
• Positive charged surface: 384.212
• Negative charged surface: 136.73
• Volume: 259.75
• Hydrophobic surface: 216.487
• Hydrophilic surface: 304.455

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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