NCID-ZINC01729001

MMsINC code: MMs02352218

• Type: Neutral
• Formula: C₁₀H₁₂N₆O₅
• SMILES: O1C(C(=O)NO)C(O)C(O)C1n1c2ncnc(N)c2nc1
• InChI: InChI=1/C10H12N6O5/c11-7-3-8(13-1-12-7)16(2-14-3)10-5(18)4(17)6(21-10)9(19)15-20/h1-2,4-6,10,17-18,20H,(H,15,19)(H2,11,12,13)/t4-,5+,6-,10-/m0/s1

Potential Energy
Epot(MMFF94)=112.338 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 296.243 g/mol
• logS: -1.24717
• SlogP: -2.3714
• Reactive groups: 0

Topological Properties

• Globularity: 0.0783272
• Sterimol/B1: 2.62014
• Sterimol/B2: 3.36964
• Sterimol/B3: 3.99479
• Sterimol/B4: 5.48104
• Sterimol/L: 15.0747

Surface and Volume Properties

• Accessible surface: 470.557
• Positive charged surface: 331.557
• Negative charged surface: 138.999
• Volume: 235.25
• Hydrophobic surface: 115.912
• Hydrophilic surface: 354.645

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• 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: 1
• Oprea's lead like rule: 1