NCID-ZINC01580811

MMsINC code: MMs02238334

• Type: Neutral
• Formula: C₁₀H₁₃N₅O₅
• SMILES: O1C(CO)C(O)C(O)C1N1c2ncnc(N)c2NC1=O
• InChI: InChI=1/C10H13N5O5/c11-7-4-8(13-2-12-7)15(10(19)14-4)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H,14,19)(H2,11,12,13)/t3-,5+,6+,9+/m0/s1

Potential Energy
Epot(MMFF94)=75.6971 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 283.244 g/mol
• logS: -0.31141
• SlogP: -2.1503
• Reactive groups: 0

Topological Properties

• Globularity: 0.078128
• Sterimol/B1: 2.7554
• Sterimol/B2: 3.09695
• Sterimol/B3: 3.73599
• Sterimol/B4: 7.31751
• Sterimol/L: 12.2564

Surface and Volume Properties

• Accessible surface: 443.554
• Positive charged surface: 332.96
• Negative charged surface: 110.594
• Volume: 229
• Hydrophobic surface: 114.914
• Hydrophilic surface: 328.64

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