PUBCHEM-ZINC06224118

MMsINC code: MMs03619144

• Type: Neutral
• Formula: C₁₃H₁₈N₄O₅
• SMILES: O=C1NC(=O)NC=C1C(=O)NC(C(=O)NC1CCCC1)CO
• InChI: InChI=1/C13H18N4O5/c18-6-9(12(21)15-7-3-1-2-4-7)16-10(19)8-5-14-13(22)17-11(8)20/h5,7,9,18H,1-4,6H2,(H,15,21)(H,16,19)(H2,14,17,20,22)/t9-/m0/s1

Potential Energy
Epot(MMFF94)=15.3253 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 310.31 g/mol
• logS: -1.52116
• SlogP: -1.7544
• Reactive groups: 0

Topological Properties

• Globularity: 0.0703194
• Sterimol/B1: 2.42915
• Sterimol/B2: 3.99795
• Sterimol/B3: 4.28249
• Sterimol/B4: 4.60802
• Sterimol/L: 16.9391

Surface and Volume Properties

• Accessible surface: 538.283
• Positive charged surface: 363.563
• Negative charged surface: 174.719
• Volume: 271.875
• Hydrophobic surface: 282.368
• Hydrophilic surface: 255.915

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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