PUBCHEM-ZINC00414317

MMsINC code: MMs02678939

• Type: Neutral
• Formula: C₁₅H₁₆N₆OS
• SMILES: S(CC(=O)Nc1ccccc1CC)c1[nH]c2ncnc(N)c2n1
• InChI: InChI=1/C15H16N6OS/c1-2-9-5-3-4-6-10(9)19-11(22)7-23-15-20-12-13(16)17-8-18-14(12)21-15/h3-6,8H,2,7H2,1H3,(H,19,22)(H3,16,17,18,20,21)

Potential Energy
Epot(MMFF94)=64.4782 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 328.4 g/mol
• logS: -5.79934
• SlogP: 2.22827
• Reactive groups: 0

Topological Properties

• Globularity: 0.016533
• Sterimol/B1: 2.26318
• Sterimol/B2: 2.47179
• Sterimol/B3: 3.42941
• Sterimol/B4: 7.27736
• Sterimol/L: 18.397

Surface and Volume Properties

• Accessible surface: 578.022
• Positive charged surface: 384.438
• Negative charged surface: 193.584
• Volume: 296.375
• Hydrophobic surface: 299.226
• Hydrophilic surface: 278.796

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