PUBCHEM-ZINC06080318

MMsINC code: MMs03533039

• Type: Neutral
• Formula: C₁₄H₁₆N₄O₄
• SMILES: O=C1CC(=O)C(NNc2ncccc2)=CC1CC(N)C(O)=O
• InChI: InChI=1/C14H16N4O4/c15-9(14(21)22)5-8-6-10(12(20)7-11(8)19)17-18-13-3-1-2-4-16-13/h1-4,6,8-9,17H,5,7,15H2,(H,16,18)(H,21,22)/t8-,9-/m1/s1

Potential Energy
Epot(MMFF94)=81.3238 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 304.306 g/mol
• logS: -0.66046
• SlogP: -0.1579
• Reactive groups: 1

Topological Properties

• Globularity: 0.0494475
• Sterimol/B1: 2.63324
• Sterimol/B2: 3.38431
• Sterimol/B3: 3.91597
• Sterimol/B4: 7.22963
• Sterimol/L: 15.8718

Surface and Volume Properties

• Accessible surface: 541.49
• Positive charged surface: 338.754
• Negative charged surface: 202.736
• Volume: 270.875
• Hydrophobic surface: 273.95
• Hydrophilic surface: 267.54

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