PHARMEK-ZINC01839746

MMsINC code: MMs02622890

• Type: Neutral
• Formula: C₁₇H₁₇N₅O₅
• SMILES: O=C1NC(=Nc2ncn(c12)Cc1ccccc1)NC(CCC(O)=O)C(O)=O
• InChI: InChI=1/C17H17N5O5/c23-12(24)7-6-11(16(26)27)19-17-20-14-13(15(25)21-17)22(9-18-14)8-10-4-2-1-3-5-10/h1-5,9,11H,6-8H2,(H,23,24)(H,26,27)(H2,19,20,21,25)/t11-/m1/s1

Potential Energy
Epot(MMFF94)=4.21168 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 371.353 g/mol
• logS: -2.83835
• SlogP: 0.8363
• Reactive groups: 0

Topological Properties

• Globularity: 0.0931315
• Sterimol/B1: 3.17459
• Sterimol/B2: 4.5069
• Sterimol/B3: 5.1807
• Sterimol/B4: 6.20066
• Sterimol/L: 17.7681

Surface and Volume Properties

• Accessible surface: 611.569
• Positive charged surface: 377.707
• Negative charged surface: 233.862
• Volume: 323.875
• Hydrophobic surface: 302.771
• Hydrophilic surface: 308.798

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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