NCID-ZINC05371076

MMsINC code: MMs02455869

• Type: Neutral
• Formula: C₁₇H₁₇N₅O₇
• SMILES: O1C(COC(Oc2ccccc2)=O)C(O)C(O)C1n1c2N=C(NC(=O)c2nc1)N
• InChI: InChI=1/C17H17N5O7/c18-16-20-13-10(14(25)21-16)19-7-22(13)15-12(24)11(23)9(29-15)6-27-17(26)28-8-4-2-1-3-5-8/h1-5,7,9,11-12,15,23-24H,6H2,(H3,18,20,21,25)/t9-,11+,12+,15-/m1/s1

Potential Energy
Epot(MMFF94)=94.2169 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 403.351 g/mol
• logS: -3.08552
• SlogP: -0.497
• Reactive groups: 0

Topological Properties

• Globularity: 0.0514111
• Sterimol/B1: 3.67131
• Sterimol/B2: 3.80074
• Sterimol/B3: 4.03623
• Sterimol/B4: 6.14007
• Sterimol/L: 20.0995

Surface and Volume Properties

• Accessible surface: 655.295
• Positive charged surface: 430.5
• Negative charged surface: 224.795
• Volume: 337.875
• Hydrophobic surface: 341.145
• Hydrophilic surface: 314.15

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