PUBCHEM-ZINC03873097

MMsINC code: MMs03081728

• Type: Neutral
• Formula: C₁₁H₁₉N₃O₃
• SMILES: OC(Cc1[nH]cnc1)(C(N)CC(C)C)C(O)=O
• InChI: InChI=1/C11H19N3O3/c1-7(2)3-9(12)11(17,10(15)16)4-8-5-13-6-14-8/h5-7,9,17H,3-4,12H2,1-2H3,(H,13,14)(H,15,16)/t9-,11-/m1/s1

Potential Energy
Epot(MMFF94)=55.753 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 241.291 g/mol
• logS: -1.22113
• SlogP: 0.14127
• Reactive groups: 0

Topological Properties

• Globularity: 0.117252
• Sterimol/B1: 2.3443
• Sterimol/B2: 3.55494
• Sterimol/B3: 4.54424
• Sterimol/B4: 4.62715
• Sterimol/L: 14.1365

Surface and Volume Properties

• Accessible surface: 451.444
• Positive charged surface: 329.476
• Negative charged surface: 121.968
• Volume: 231.125
• Hydrophobic surface: 237.5
• Hydrophilic surface: 213.944

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• 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