AURORAFEINCHEMIE-ZINC05164508

MMsINC code: MMs00472607

• Type: Neutral
• Formula: C₁₃H₂₂N₄O₃
• SMILES: OC(=O)C(NC(=O)NCCCn1ccnc1)CC(C)C
• InChI: InChI=1/C13H22N4O3/c1-10(2)8-11(12(18)19)16-13(20)15-4-3-6-17-7-5-14-9-17/h5,7,9-11H,3-4,6,8H2,1-2H3,(H,18,19)(H2,15,16,20)/t11-/m0/s1

Potential Energy
Epot(MMFF94)=2.82958 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 282.344 g/mol
• logS: -1.65393
• SlogP: 1.3381
• Reactive groups: 1

Topological Properties

• Globularity: 0.0534779
• Sterimol/B1: 2.50057
• Sterimol/B2: 2.54789
• Sterimol/B3: 4.26232
• Sterimol/B4: 7.49782
• Sterimol/L: 16.6102

Surface and Volume Properties

• Accessible surface: 564.117
• Positive charged surface: 415.238
• Negative charged surface: 148.88
• Volume: 277.5
• Hydrophobic surface: 346.449
• Hydrophilic surface: 217.668

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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