PHARMEK-ZINC01318430

MMsINC code: MMs02621262

• Type: Neutral
• Formula: C₁₇H₁₉N₅O₄
• SMILES: O1C(CO)C(O)C(O)C1n1c2ncnc(NCc3ccccc3)c2nc1
• InChI: InChI=1/C17H19N5O4/c23-7-11-13(24)14(25)17(26-11)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-25H,6-7H2,(H,18,19,20)/t11-,13-,14-,17+/m1/s1

Potential Energy
Epot(MMFF94)=106.841 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 357.37 g/mol
• logS: -2.80616
• SlogP: 0.4118
• Reactive groups: 0

Topological Properties

• Globularity: 0.0638852
• Sterimol/B1: 3.01736
• Sterimol/B2: 3.57614
• Sterimol/B3: 3.954
• Sterimol/B4: 7.5612
• Sterimol/L: 17.3465

Surface and Volume Properties

• Accessible surface: 612.237
• Positive charged surface: 441.674
• Negative charged surface: 170.563
• Volume: 321.875
• Hydrophobic surface: 372.285
• Hydrophilic surface: 239.952

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: 0
• Oprea's lead like rule: 1