PUBCHEM-ZINC05544205

MMsINC code: MMs03303051

• Type: Neutral
• Formula: C₁₀H₁₃N₅O₄
• SMILES: O1C(CO)C(O)C(O)C1n1c2c(nc1)cnnc2N
• InChI: InChI=1/C10H13N5O4/c11-9-6-4(1-13-14-9)12-3-15(6)10-8(18)7(17)5(2-16)19-10/h1,3,5,7-8,10,16-18H,2H2,(H2,11,14)/t5-,7+,8+,10+/m0/s1

Potential Energy
Epot(MMFF94)=98.9111 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 267.245 g/mol
• logS: -0.03
• SlogP: -1.8845
• Reactive groups: 0

Topological Properties

• Globularity: 0.0847484
• Sterimol/B1: 2.61463
• Sterimol/B2: 2.92767
• Sterimol/B3: 3.6125
• Sterimol/B4: 6.24986
• Sterimol/L: 12.6537

Surface and Volume Properties

• Accessible surface: 431.021
• Positive charged surface: 301.795
• Negative charged surface: 129.226
• Volume: 221.75
• Hydrophobic surface: 164.827
• Hydrophilic surface: 266.194

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