NCID-ZINC05159441

MMsINC code: MMs02444982

• Type: Neutral
• Formula: C₁₀H₁₂N₄O₅
• SMILES: O1C(CO)C(O)C(O)C1n1nc2N=CNC(=O)c2c1
• InChI: InChI=1/C10H12N4O5/c15-2-5-6(16)7(17)10(19-5)14-1-4-8(13-14)11-3-12-9(4)18/h1,3,5-7,10,15-17H,2H2,(H,11,12,13,18)/t5-,6+,7-,10-/m0/s1

Potential Energy
Epot(MMFF94)=69.0052 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 268.229 g/mol
• logS: -0.29363
• SlogP: -2.0067
• Reactive groups: 0

Topological Properties

• Globularity: 0.0581807
• Sterimol/B1: 3.04122
• Sterimol/B2: 3.67975
• Sterimol/B3: 3.87495
• Sterimol/B4: 5.67439
• Sterimol/L: 13.6367

Surface and Volume Properties

• Accessible surface: 456.023
• Positive charged surface: 309.686
• Negative charged surface: 146.336
• Volume: 221.375
• Hydrophobic surface: 141.195
• Hydrophilic surface: 314.828

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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