NCID-ZINC04963604

MMsINC code: MMs02420255

• Type: Neutral
• Formula: C₁₃H₁₅N₇O₃
• SMILES: OC(=O)c1ccc(NCC(=O)Nc2c(nc(nc2N)N)N)cc1
• InChI: InChI=1/C13H15N7O3/c14-10-9(11(15)20-13(16)19-10)18-8(21)5-17-7-3-1-6(2-4-7)12(22)23/h1-4,17H,5H2,(H,18,21)(H,22,23)(H6,14,15,16,19,20)

Potential Energy
Epot(MMFF94)=62.1435 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 317.309 g/mol
• logS: -2.43693
• SlogP: -0.028
• Reactive groups: 0

Topological Properties

• Globularity: 0.0551223
• Sterimol/B1: 2.50708
• Sterimol/B2: 3.5848
• Sterimol/B3: 4.56147
• Sterimol/B4: 5.11062
• Sterimol/L: 18.8611

Surface and Volume Properties

• Accessible surface: 553.342
• Positive charged surface: 370.668
• Negative charged surface: 182.674
• Volume: 274.5
• Hydrophobic surface: 160.942
• Hydrophilic surface: 392.4

Pharmacophoric Properties

• Hydrogen bond donors: 7
• 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: 1
• Oprea's lead like rule: 0