NCID-ZINC05103879

MMsINC code: MMs02440216

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=76.0935 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: 0.10391
• Sterimol/B1: 2.42011
• Sterimol/B2: 3.16377
• Sterimol/B3: 4.3983
• Sterimol/B4: 4.79171
• Sterimol/L: 13.9208

Surface and Volume Properties

• Accessible surface: 446.162
• Positive charged surface: 323.612
• Negative charged surface: 122.55
• Volume: 212.5
• Hydrophobic surface: 98.7904
• Hydrophilic surface: 347.3716

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