PUBCHEM-ZINC05501044

MMsINC code: MMs03288588

• Type: Neutral
• Formula: C₁₂H₂₀N₄O₃
• SMILES: OC(=O)C(NC(=O)C(N)CC(C)C)Cc1[nH]cnc1
• InChI: InChI=1/C12H20N4O3/c1-7(2)3-9(13)11(17)16-10(12(18)19)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)/t9-,10-/m1/s1

Potential Energy
Epot(MMFF94)=51.6142 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 268.317 g/mol
• logS: -1.59624
• SlogP: -0.10503
• Reactive groups: 0

Topological Properties

• Globularity: 0.141075
• Sterimol/B1: 2.4542
• Sterimol/B2: 3.97562
• Sterimol/B3: 5.23149
• Sterimol/B4: 7.27953
• Sterimol/L: 13.5587

Surface and Volume Properties

• Accessible surface: 513.354
• Positive charged surface: 375.628
• Negative charged surface: 137.726
• Volume: 258.875
• Hydrophobic surface: 266.868
• Hydrophilic surface: 246.486

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