NCID-ZINC05103878

MMsINC code: MMs02440215

• Type: Neutral
• Formula: C₉H₁₄N₄O₅
• SMILES: O1C(C(O)C(O)C1CO)c1[nH]nc(C(=O)N)c1N
• InChI: InChI=1/C9H14N4O5/c10-3-4(12-13-5(3)9(11)17)8-7(16)6(15)2(1-14)18-8/h2,6-8,14-16H,1,10H2,(H2,11,17)(H,12,13)/t2-,6-,7+,8+/m1/s1

Potential Energy
Epot(MMFF94)=75.9175 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 258.234 g/mol
• logS: 0.24282
• SlogP: -2.6597
• Reactive groups: 0

Topological Properties

• Globularity: 0.0848892
• Sterimol/B1: 2.88312
• Sterimol/B2: 2.88893
• Sterimol/B3: 3.99763
• Sterimol/B4: 5.03058
• Sterimol/L: 13.802

Surface and Volume Properties

• Accessible surface: 446.599
• Positive charged surface: 322.592
• Negative charged surface: 124.008
• Volume: 214.25
• Hydrophobic surface: 95.8294
• Hydrophilic surface: 350.7696

Pharmacophoric Properties

• Hydrogen bond donors: 7
• 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: 1
• Oprea's lead like rule: 0