NCID-ZINC05386426

MMsINC code: MMs02457679

• Type: Neutral
• Formula: C₁₇H₁₇N₅O₆
• SMILES: O1C(CNC(Oc2ccccc2)=O)C(O)C(O)C1n1c2N=CNC(=O)c2nc1
• InChI: InChI=1/C17H17N5O6/c23-12-10(6-18-17(26)27-9-4-2-1-3-5-9)28-16(13(12)24)22-8-21-11-14(22)19-7-20-15(11)25/h1-5,7-8,10,12-13,16,23-24H,6H2,(H,18,26)(H,19,20,25)/t10-,12-,13-,16+/m0/s1

Potential Energy
Epot(MMFF94)=112.36 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 387.352 g/mol
• logS: -2.79899
• SlogP: -0.2104
• Reactive groups: 0

Topological Properties

• Globularity: 0.0554476
• Sterimol/B1: 3.65704
• Sterimol/B2: 3.67289
• Sterimol/B3: 3.99405
• Sterimol/B4: 4.77373
• Sterimol/L: 19.93

Surface and Volume Properties

• Accessible surface: 618.536
• Positive charged surface: 407.309
• Negative charged surface: 211.227
• Volume: 329
• Hydrophobic surface: 341.22
• Hydrophilic surface: 277.316

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: 1
• Oprea's lead like rule: 1