PUBCHEM-ZINC05676449

MMsINC code: MMs03344276

• Type: Neutral
• Formula: C₁₅H₁₇N₃O₄
• SMILES: OC(=O)c1cc2ncnc(NC(C(CC)C)C(O)=O)c2cc1
• InChI: InChI=1/C15H17N3O4/c1-3-8(2)12(15(21)22)18-13-10-5-4-9(14(19)20)6-11(10)16-7-17-13/h4-8,12H,3H2,1-2H3,(H,19,20)(H,21,22)(H,16,17,18)/t8-,12+/m0/s1

Potential Energy
Epot(MMFF94)=57.2735 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 303.318 g/mol
• logS: -3.45335
• SlogP: 2.2392
• Reactive groups: 0

Topological Properties

• Globularity: 0.108751
• Sterimol/B1: 2.11085
• Sterimol/B2: 2.35865
• Sterimol/B3: 5.39527
• Sterimol/B4: 7.51084
• Sterimol/L: 14.73

Surface and Volume Properties

• Accessible surface: 528.324
• Positive charged surface: 325.386
• Negative charged surface: 197.406
• Volume: 276.375
• Hydrophobic surface: 248.602
• Hydrophilic surface: 279.722

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• 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