NCID-ZINC01571630

MMsINC code: MMs02231652

• Type: Neutral
• Formula: C₁₂H₁₃N₅O₇
• SMILES: O1C(C(=O)NCC(O)=O)C(O)C(O)C1n1c2N=CNC(=O)c2nc1
• InChI: InChI=1/C12H13N5O7/c18-4(19)1-13-11(23)8-6(20)7(21)12(24-8)17-3-16-5-9(17)14-2-15-10(5)22/h2-3,6-8,12,20-21H,1H2,(H,13,23)(H,18,19)(H,14,15,22)/t6-,7-,8+,12-/m0/s1

Potential Energy
Epot(MMFF94)=89.5944 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 339.264 g/mol
• logS: -0.98568
• SlogP: -2.7982
• Reactive groups: 0

Topological Properties

• Globularity: 0.0354842
• Sterimol/B1: 2.54377
• Sterimol/B2: 3.28087
• Sterimol/B3: 4.02083
• Sterimol/B4: 5.10223
• Sterimol/L: 17.8493

Surface and Volume Properties

• Accessible surface: 528.722
• Positive charged surface: 350.124
• Negative charged surface: 178.599
• Volume: 268.125
• Hydrophobic surface: 164.16
• Hydrophilic surface: 364.562

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 9
• 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: 1