NCID-ZINC04775746

MMsINC code: MMs02404280

• Type: Neutral
• Formula: C₁₇H₁₇N₅O₄
• SMILES: O1C2C(OC(OC2)c2ccccc2)C(O)C1n1c2ncnc(N)c2nc1
• InChI: InChI=1/C17H17N5O4/c18-14-11-15(20-7-19-14)22(8-21-11)16-12(23)13-10(25-16)6-24-17(26-13)9-4-2-1-3-5-9/h1-5,7-8,10,12-13,16-17,23H,6H2,(H2,18,19,20)/t10-,12-,13+,16+,17-/m0/s1

Potential Energy
Epot(MMFF94)=100.543 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 355.354 g/mol
• logS: -3.45051
• SlogP: 0.972
• Reactive groups: 0

Topological Properties

• Globularity: 0.0886314
• Sterimol/B1: 2.31993
• Sterimol/B2: 3.28558
• Sterimol/B3: 4.71541
• Sterimol/B4: 6.37789
• Sterimol/L: 17.8622

Surface and Volume Properties

• Accessible surface: 572.4
• Positive charged surface: 396.261
• Negative charged surface: 176.139
• Volume: 311.25
• Hydrophobic surface: 357.03
• Hydrophilic surface: 215.37

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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