PUBCHEM-ZINC05011741

MMsINC code: MMs03189250

• Type: Neutral
• Formula: C₁₂H₁₇N₇O₅
• SMILES: O1C(CO)C(O)C(O)C1n1c2ncnc(N)c2c(C(=O)N)c1NN
• InChI: InChI=1/C12H17N7O5/c13-8-4-5(9(14)23)11(18-15)19(10(4)17-2-16-8)12-7(22)6(21)3(1-20)24-12/h2-3,6-7,12,18,20-22H,1,15H2,(H2,14,23)(H2,13,16,17)/t3-,6+,7+,12-/m0/s1

Potential Energy
Epot(MMFF94)=151.403 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 339.312 g/mol
• logS: -1.56963
• SlogP: -2.895
• Reactive groups: 0

Topological Properties

• Globularity: 0.119857
• Sterimol/B1: 2.30409
• Sterimol/B2: 4.04962
• Sterimol/B3: 4.16349
• Sterimol/B4: 8.32964
• Sterimol/L: 13.6872

Surface and Volume Properties

• Accessible surface: 526.755
• Positive charged surface: 401.07
• Negative charged surface: 120.691
• Volume: 279.625
• Hydrophobic surface: 133.709
• Hydrophilic surface: 393.046

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0