NCID-ZINC04771572

MMsINC code: MMs02402732

• Type: Neutral
• Formula: C₁₆H₁₈N₄O₄
• SMILES: O=C1NC(=NC(C)=C1CCCNC(=O)c1ccc(cc1)C(O)=O)N
• InChI: InChI=1/C16H18N4O4/c1-9-12(14(22)20-16(17)19-9)3-2-8-18-13(21)10-4-6-11(7-5-10)15(23)24/h4-7H,2-3,8H2,1H3,(H,18,21)(H,23,24)(H3,17,19,20,22)

Potential Energy
Epot(MMFF94)=12.5937 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 330.344 g/mol
• logS: -2.92312
• SlogP: 0.6133
• Reactive groups: 0

Topological Properties

• Globularity: 0.0512902
• Sterimol/B1: 2.39005
• Sterimol/B2: 3.40083
• Sterimol/B3: 5.51265
• Sterimol/B4: 6.34364
• Sterimol/L: 18.8921

Surface and Volume Properties

• Accessible surface: 580.294
• Positive charged surface: 365.744
• Negative charged surface: 214.55
• Volume: 301.25
• Hydrophobic surface: 287.14
• Hydrophilic surface: 293.154

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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