IBS-ZINC02136912

MMsINC code: MMs01794047

• Type: Neutral
• Formula: C₁₆H₁₇N₃O₆
• SMILES: O=C1N(C=Nc2c1cccc2)C(C(=O)NC(CCC(O)=O)C(O)=O)C
• InChI: InChI=1/C16H17N3O6/c1-9(14(22)18-12(16(24)25)6-7-13(20)21)19-8-17-11-5-3-2-4-10(11)15(19)23/h2-5,8-9,12H,6-7H2,1H3,(H,18,22)(H,20,21)(H,24,25)/t9-,12-/m0/s1

Potential Energy
Epot(MMFF94)=48.6028 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 347.327 g/mol
• logS: -2.55689
• SlogP: 0.6249
• Reactive groups: 0

Topological Properties

• Globularity: 0.0812016
• Sterimol/B1: 2.24669
• Sterimol/B2: 4.24477
• Sterimol/B3: 5.62747
• Sterimol/B4: 6.10344
• Sterimol/L: 17.0174

Surface and Volume Properties

• Accessible surface: 580.055
• Positive charged surface: 340.174
• Negative charged surface: 239.881
• Volume: 302.75
• Hydrophobic surface: 297.075
• Hydrophilic surface: 282.98

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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