NIH-ZINC05094536

MMsINC code: MMs02536589

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=56.6222 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: 0.284597
• Sterimol/B1: 2.71533
• Sterimol/B2: 3.99491
• Sterimol/B3: 4.10787
• Sterimol/B4: 8.18668
• Sterimol/L: 10.9717

Surface and Volume Properties

• Accessible surface: 473.294
• Positive charged surface: 284.766
• Negative charged surface: 188.528
• Volume: 250.375
• Hydrophobic surface: 217.554
• Hydrophilic surface: 255.74

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