PUBCHEM-ZINC01582058

MMsINC code: MMs02815235

• Type: Neutral
• Formula: C₁₃H₁₇N₅O₄
• SMILES: O1C(CO)C(O)C(O)C1n1c2ncnc(N)c2nc1CC=C
• InChI: InChI=1/C13H17N5O4/c1-2-3-7-17-8-11(14)15-5-16-12(8)18(7)13-10(21)9(20)6(4-19)22-13/h2,5-6,9-10,13,19-21H,1,3-4H2,(H2,14,15,16)/t6-,9+,10-,13-/m0/s1

Potential Energy
Epot(MMFF94)=88.6447 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 307.31 g/mol
• logS: -1.63921
• SlogP: -1.15603
• Reactive groups: 0

Topological Properties

• Globularity: 0.211825
• Sterimol/B1: 2.097
• Sterimol/B2: 3.09991
• Sterimol/B3: 5.77162
• Sterimol/B4: 9.82456
• Sterimol/L: 12.7467

Surface and Volume Properties

• Accessible surface: 523.674
• Positive charged surface: 387.524
• Negative charged surface: 136.15
• Volume: 274.125
• Hydrophobic surface: 195.677
• Hydrophilic surface: 327.997

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