NCID-ZINC05386563

MMsINC code: MMs02457731

• 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)=98.6019 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: 0.0458221
• Sterimol/B1: 2.49373
• Sterimol/B2: 2.53582
• Sterimol/B3: 4.5179
• Sterimol/B4: 5.14133
• Sterimol/L: 17.8481

Surface and Volume Properties

• Accessible surface: 527.091
• Positive charged surface: 358.136
• Negative charged surface: 168.956
• Volume: 268.875
• Hydrophobic surface: 171.36
• Hydrophilic surface: 355.731

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