NCID-ZINC06009807

MMsINC code: MMs02516527

• Type: Neutral
• Formula: C₁₇H₁₉N₅O₅
• SMILES: O=C/1N\C(\N\C\1=C/c1c2c([nH]c1)cccc2)=N/N=C/C(O)C(O)C(O)CO
• InChI: InChI=1/C17H19N5O5/c23-8-14(25)15(26)13(24)7-19-22-17-20-12(16(27)21-17)5-9-6-18-11-4-2-1-3-10(9)11/h1-7,13-15,18,23-26H,8H2,(H2,20,21,22,27)/b12-5-,19-7+/t13-,14+,15-/m0/s1

Potential Energy
Epot(MMFF94)=103.669 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 373.369 g/mol
• logS: -2.2935
• SlogP: -1.355
• Reactive groups: 0

Topological Properties

• Globularity: 0.0332628
• Sterimol/B1: 2.55033
• Sterimol/B2: 3.61115
• Sterimol/B3: 4.19222
• Sterimol/B4: 8.18487
• Sterimol/L: 17.9765

Surface and Volume Properties

• Accessible surface: 639.83
• Positive charged surface: 396.915
• Negative charged surface: 237.545
• Volume: 333.25
• Hydrophobic surface: 309.19
• Hydrophilic surface: 330.64

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0