PUBCHEM-ZINC04823615

MMsINC code: MMs03175508

• Type: Neutral
• Formula: C₁₀H₁₃N₅O₄
• SMILES: O1C(CO)C(O)C(O)C1n1ncc2c1ncnc2N
• InChI: InChI=1/C10H13N5O4/c11-8-4-1-14-15(9(4)13-3-12-8)10-7(18)6(17)5(2-16)19-10/h1,3,5-7,10,16-18H,2H2,(H2,11,12,13)/t5-,6+,7-,10-/m0/s1

Potential Energy
Epot(MMFF94)=81.5847 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 267.245 g/mol
• logS: -0.8257
• SlogP: -1.8845
• Reactive groups: 0

Topological Properties

• Globularity: 0.104288
• Sterimol/B1: 2.34723
• Sterimol/B2: 2.80688
• Sterimol/B3: 4.37237
• Sterimol/B4: 5.89007
• Sterimol/L: 13.7989

Surface and Volume Properties

• Accessible surface: 466.089
• Positive charged surface: 352.94
• Negative charged surface: 107.313
• Volume: 223.75
• Hydrophobic surface: 172.799
• Hydrophilic surface: 293.29

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