PUBCHEM-ZINC04824756

MMsINC code: MMs03175854

• Type: Neutral
• Formula: C₁₃H₁₇N₅O₅
• SMILES: O1C(CO)C(O)C(O)C1n1cc(c2c1ncnc2N)C(=O)NC
• InChI: InChI=1/C13H17N5O5/c1-15-12(22)5-2-18(11-7(5)10(14)16-4-17-11)13-9(21)8(20)6(3-19)23-13/h2,4,6,8-9,13,19-21H,3H2,1H3,(H,15,22)(H2,14,16,17)/t6-,8+,9+,13+/m0/s1

Potential Energy
Epot(MMFF94)=87.1669 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 323.309 g/mol
• logS: -1.45157
• SlogP: -1.9199
• Reactive groups: 0

Topological Properties

• Globularity: 0.065509
• Sterimol/B1: 2.36313
• Sterimol/B2: 3.30814
• Sterimol/B3: 3.3423
• Sterimol/B4: 9.9552
• Sterimol/L: 12.6235

Surface and Volume Properties

• Accessible surface: 530.345
• Positive charged surface: 401.819
• Negative charged surface: 122.642
• Volume: 276.375
• Hydrophobic surface: 215.894
• Hydrophilic surface: 314.451

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