PUBCHEM-ZINC04399238

MMsINC code: MMs03118996

• Type: Neutral
• Formula: C₁₃H₁₄N₄O₄
• SMILES: O=C1NC2NC(=O)NC2N1C(Cc1ccccc1)C(O)=O
• InChI: InChI=1/C13H14N4O4/c18-11(19)8(6-7-4-2-1-3-5-7)17-10-9(15-13(17)21)14-12(20)16-10/h1-5,8-10H,6H2,(H,15,21)(H,18,19)(H2,14,16,20)/t8-,9+,10-/m0/s1

Potential Energy
Epot(MMFF94)=9.62957 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 290.279 g/mol
• logS: -1.39648
• SlogP: -0.32753
• Reactive groups: 0

Topological Properties

• Globularity: 0.222066
• Sterimol/B1: 3.39613
• Sterimol/B2: 3.82787
• Sterimol/B3: 3.83037
• Sterimol/B4: 6.08237
• Sterimol/L: 11.5311

Surface and Volume Properties

• Accessible surface: 440.875
• Positive charged surface: 281.436
• Negative charged surface: 159.439
• Volume: 248.75
• Hydrophobic surface: 221.609
• Hydrophilic surface: 219.266

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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