PUBCHEM-ZINC04773849

MMsINC code: MMs03169127

• Type: Neutral
• Formula: C₁₀H₁₄N₆O₃
• SMILES: O1C(CN)C(O)C(O)C1n1c2ncnc(N)c2nc1
• InChI: InChI=1/C10H14N6O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h2-4,6-7,10,17-18H,1,11H2,(H2,12,13,14)/t4-,6+,7+,10+/m0/s1

Potential Energy
Epot(MMFF94)=94.1755 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 266.261 g/mol
• logS: -0.85658
• SlogP: -1.9181
• Reactive groups: 0

Topological Properties

• Globularity: 0.0658744
• Sterimol/B1: 2.75377
• Sterimol/B2: 3.20527
• Sterimol/B3: 3.96978
• Sterimol/B4: 5.8006
• Sterimol/L: 13.0616

Surface and Volume Properties

• Accessible surface: 453.654
• Positive charged surface: 353.037
• Negative charged surface: 100.617
• Volume: 226.875
• Hydrophobic surface: 142.853
• Hydrophilic surface: 310.801

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