PUBCHEM-ZINC05010881

MMsINC code: MMs03189072

• Type: Neutral
• Formula: C₁₂H₁₇N₅O₄
• SMILES: O1C(CO)C(O)C(O)C1n1cc(c2c1ncnc2N)CN
• InChI: InChI=1/C12H17N5O4/c13-1-5-2-17(11-7(5)10(14)15-4-16-11)12-9(20)8(19)6(3-18)21-12/h2,4,6,8-9,12,18-20H,1,3,13H2,(H2,14,15,16)/t6-,8+,9+,12-/m0/s1

Potential Energy
Epot(MMFF94)=80.209 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 295.299 g/mol
• logS: -0.97036
• SlogP: -1.5544
• Reactive groups: 0

Topological Properties

• Globularity: 0.109994
• Sterimol/B1: 3.36197
• Sterimol/B2: 3.79993
• Sterimol/B3: 4.49811
• Sterimol/B4: 6.47182
• Sterimol/L: 13.7721

Surface and Volume Properties

• Accessible surface: 500.321
• Positive charged surface: 401.142
• Negative charged surface: 94.7151
• Volume: 259.125
• Hydrophobic surface: 178.745
• Hydrophilic surface: 321.576

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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