NCID-ZINC01580806

MMsINC code: MMs02238333

• Type: Neutral
• Formula: C₁₇H₁₉N₅O₆
• SMILES: O1C(CO)C(O)C(O)C1n1c2N=C(NC(=O)c2nc1OCc1ccccc1)N
• InChI: InChI=1/C17H19N5O6/c18-16-20-13-10(14(26)21-16)19-17(27-7-8-4-2-1-3-5-8)22(13)15-12(25)11(24)9(6-23)28-15/h1-5,9,11-12,15,23-25H,6-7H2,(H3,18,20,21,26)/t9-,11+,12+,15+/m0/s1

Potential Energy
Epot(MMFF94)=96.7651 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 389.368 g/mol
• logS: -3.08568
• SlogP: -0.8749
• Reactive groups: 0

Topological Properties

• Globularity: 0.106514
• Sterimol/B1: 3.79335
• Sterimol/B2: 3.82436
• Sterimol/B3: 5.8503
• Sterimol/B4: 5.87894
• Sterimol/L: 16.3605

Surface and Volume Properties

• Accessible surface: 622.739
• Positive charged surface: 417.717
• Negative charged surface: 205.022
• Volume: 332.75
• Hydrophobic surface: 311.181
• Hydrophilic surface: 311.558

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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