NCID-ZINC01576272

MMsINC code: MMs02234853

• Type: Neutral
• Formula: C₁₂H₁₇N₃O₃
• SMILES: Oc1ccc(cc1)CC(NC(=O)C(N)C)C(=O)N
• InChI: InChI=1/C12H17N3O3/c1-7(13)12(18)15-10(11(14)17)6-8-2-4-9(16)5-3-8/h2-5,7,10,16H,6,13H2,1H3,(H2,14,17)(H,15,18)/t7-,10+/m0/s1

Potential Energy
Epot(MMFF94)=65.2777 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 251.286 g/mol
• logS: -1.52766
• SlogP: -0.74803
• Reactive groups: 0

Topological Properties

• Globularity: 0.140149
• Sterimol/B1: 2.4103
• Sterimol/B2: 3.10487
• Sterimol/B3: 3.63375
• Sterimol/B4: 8.6808
• Sterimol/L: 12.1076

Surface and Volume Properties

• Accessible surface: 467.616
• Positive charged surface: 301.431
• Negative charged surface: 166.185
• Volume: 240
• Hydrophobic surface: 216.145
• Hydrophilic surface: 251.471

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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