NCID-ZINC05052363

MMsINC code: MMs02433883

• Type: Neutral
• Formula: C₁₀H₁₅N₃O₆
• SMILES: O1C(CO)C(O)C(O)C1N1C=C(NC)C(=O)NC1=O
• InChI: InChI=1/C10H15N3O6/c1-11-4-2-13(10(18)12-8(4)17)9-7(16)6(15)5(3-14)19-9/h2,5-7,9,11,14-16H,3H2,1H3,(H,12,17,18)/t5-,6+,7+,9+/m0/s1

Potential Energy
Epot(MMFF94)=85.9981 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 273.245 g/mol
• logS: 0.29586
• SlogP: -2.962
• Reactive groups: 0

Topological Properties

• Globularity: 0.0767895
• Sterimol/B1: 3.01494
• Sterimol/B2: 3.71525
• Sterimol/B3: 3.74347
• Sterimol/B4: 6.44871
• Sterimol/L: 12.0702

Surface and Volume Properties

• Accessible surface: 447.89
• Positive charged surface: 333.796
• Negative charged surface: 114.094
• Volume: 224.75
• Hydrophobic surface: 185.554
• Hydrophilic surface: 262.336

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• 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