CHEMBLOCK-ZINC00051244

MMsINC code: MMs00489147

• Type: Neutral
• Formula: C₁₅H₁₆N₆O₃
• SMILES: O=C1N(CCCC(NC(=O)C)c2[nH]nnn2)C(=O)c2c1cccc2
• InChI: InChI=1/C15H16N6O3/c1-9(22)16-12(13-17-19-20-18-13)7-4-8-21-14(23)10-5-2-3-6-11(10)15(21)24/h2-3,5-6,12H,4,7-8H2,1H3,(H,16,22)(H,17,18,19,20)/t12-/m1/s1

Potential Energy
Epot(MMFF94)=24.9262 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 328.332 g/mol
• logS: -2.0685
• SlogP: 0.5488
• Reactive groups: 0

Topological Properties

• Globularity: 0.0747344
• Sterimol/B1: 2.01087
• Sterimol/B2: 3.25366
• Sterimol/B3: 4.23964
• Sterimol/B4: 7.49704
• Sterimol/L: 16.6365

Surface and Volume Properties

• Accessible surface: 572.013
• Positive charged surface: 305.131
• Negative charged surface: 233.084
• Volume: 293.875
• Hydrophobic surface: 371.434
• Hydrophilic surface: 200.579

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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