BACHEM-ZINC04899806

MMsINC code: MMs00485358

• Type: Neutral
• Formula: C₁₁H₁₈N₄O₃
• SMILES: OC(=O)C(NC(=O)C(N)C(C)C)Cc1nc[nH]c1
• InChI: InChI=1/C11H18N4O3/c1-6(2)9(12)10(16)15-8(11(17)18)3-7-4-13-5-14-7/h4-6,8-9H,3,12H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)/t8-,9-/m0/s1

Potential Energy
Epot(MMFF94)=50.7742 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 254.29 g/mol
• logS: -0.76757
• SlogP: -0.49513
• Reactive groups: 0

Topological Properties

• Globularity: 0.130779
• Sterimol/B1: 2.57336
• Sterimol/B2: 3.22772
• Sterimol/B3: 4.5701
• Sterimol/B4: 7.22226
• Sterimol/L: 12.1003

Surface and Volume Properties

• Accessible surface: 475.015
• Positive charged surface: 339.743
• Negative charged surface: 135.272
• Volume: 240.875
• Hydrophobic surface: 228.505
• Hydrophilic surface: 246.51

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