NCID-ZINC05249325

MMsINC code: MMs02450495

• Type: Neutral
• Formula: C₁₀H₁₄N₆O₅
• SMILES: O1C(CO)C(O)C(O)C1n1nc2c(nc(nc2OC)N)n1
• InChI: InChI=1/C10H14N6O5/c1-20-8-4-7(12-10(11)13-8)15-16(14-4)9-6(19)5(18)3(2-17)21-9/h3,5-6,9,17-19H,2H2,1H3,(H2,11,12,15)/t3-,5+,6-,9-/m0/s1

Potential Energy
Epot(MMFF94)=80.9007 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: 0.0828927
• Sterimol/B1: 2.52236
• Sterimol/B2: 3.22675
• Sterimol/B3: 4.6752
• Sterimol/B4: 6.64897
• Sterimol/L: 14.4588

Surface and Volume Properties

• Accessible surface: 511.274
• Positive charged surface: 393.764
• Negative charged surface: 117.51
• Volume: 241.875
• Hydrophobic surface: 189.459
• Hydrophilic surface: 321.815

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