NCID-ZINC05352153

MMsINC code: MMs02454218

• Type: Neutral
• Formula: C₁₀H₁₄N₆O₅
• SMILES: O1C(CO)C(O)C(O)C1n1nnc2c1nc(nc2OC)N
• InChI: InChI=1/C10H14N6O5/c1-20-8-4-7(12-10(11)13-8)16(15-14-4)9-6(19)5(18)3(2-17)21-9/h3,5-6,9,17-19H,2H2,1H3,(H2,11,12,13)/t3-,5+,6+,9-/m0/s1

Potential Energy
Epot(MMFF94)=81.6595 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 298.259 g/mol
• logS: -0.96688
• SlogP: -2.4809
• Reactive groups: 0

Topological Properties

• Globularity: 0.0906976
• Sterimol/B1: 2.41446
• Sterimol/B2: 4.10534
• Sterimol/B3: 4.33286
• Sterimol/B4: 6.38651
• Sterimol/L: 14.8507

Surface and Volume Properties

• Accessible surface: 507.032
• Positive charged surface: 384.616
• Negative charged surface: 122.416
• Volume: 243
• Hydrophobic surface: 204.598
• Hydrophilic surface: 302.434

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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