PUBCHEM-ZINC06024697

MMsINC code: MMs03499651

• Type: Neutral
• Formula: C₁₂H₂₀N₄O₃
• SMILES: OC(=O)C(NC(=O)C(N)Cc1[nH]cnc1)C(CC)C
• InChI: InChI=1/C12H20N4O3/c1-3-7(2)10(12(18)19)16-11(17)9(13)4-8-5-14-6-15-8/h5-7,9-10H,3-4,13H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)/t7-,9+,10+/m0/s1

Potential Energy
Epot(MMFF94)=54.523 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 268.317 g/mol
• logS: -1.28279
• SlogP: -0.10503
• Reactive groups: 0

Topological Properties

• Globularity: 0.130639
• Sterimol/B1: 2.32805
• Sterimol/B2: 3.59926
• Sterimol/B3: 4.27608
• Sterimol/B4: 7.27166
• Sterimol/L: 15.0547

Surface and Volume Properties

• Accessible surface: 506.499
• Positive charged surface: 369.922
• Negative charged surface: 136.578
• Volume: 256.5
• Hydrophobic surface: 271.453
• Hydrophilic surface: 235.046

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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