NIH-ZINC06530596

MMsINC code: MMs02539184

• Type: Neutral
• Formula: C₁₆H₁₉N₃O₃
• SMILES: OC(=O)C1CCCCC1C(=O)NCc1nc2n(c1)C=CC=C2
• InChI: InChI=1/C16H19N3O3/c20-15(12-5-1-2-6-13(12)16(21)22)17-9-11-10-19-8-4-3-7-14(19)18-11/h3-4,7-8,10,12-13H,1-2,5-6,9H2,(H,17,20)(H,21,22)/t12-,13+/m1/s1

Potential Energy
Epot(MMFF94)=40.9198 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 301.346 g/mol
• logS: -2.00639
• SlogP: 2.1542
• Reactive groups: 0

Topological Properties

• Globularity: 0.063235
• Sterimol/B1: 2.98327
• Sterimol/B2: 4.12044
• Sterimol/B3: 4.2283
• Sterimol/B4: 5.14132
• Sterimol/L: 15.8125

Surface and Volume Properties

• Accessible surface: 543.111
• Positive charged surface: 349.059
• Negative charged surface: 194.052
• Volume: 283.25
• Hydrophobic surface: 399.291
• Hydrophilic surface: 143.82

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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