SPECS-ZINC05037435

MMsINC code: MMs03943717

• Type: Neutral
• Formula: C₁₇H₁₆N₄O₆
• SMILES: O1C(CO)C(O)C(O)C1N1c2nc(cnc2C(=O)NC1=O)-c1ccccc1
• InChI: InChI=1/C17H16N4O6/c22-7-10-12(23)13(24)16(27-10)21-14-11(15(25)20-17(21)26)18-6-9(19-14)8-4-2-1-3-5-8/h1-6,10,12-13,16,22-24H,7H2,(H,20,25,26)/t10-,12-,13-,16-/m1/s1

Potential Energy
Epot(MMFF94)=114.095 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 372.337 g/mol
• logS: -1.73958
• SlogP: -0.7476
• Reactive groups: 0

Topological Properties

• Globularity: 0.0842628
• Sterimol/B1: 2.76645
• Sterimol/B2: 3.95072
• Sterimol/B3: 4.78999
• Sterimol/B4: 9.28869
• Sterimol/L: 15.3764

Surface and Volume Properties

• Accessible surface: 580.569
• Positive charged surface: 361.002
• Negative charged surface: 214.032
• Volume: 314
• Hydrophobic surface: 288.804
• Hydrophilic surface: 291.765

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 8
• 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: 0
• Oprea's lead like rule: 1