IBS-ZINC05155969

MMsINC code: MMs01925002

• Type: Neutral
• Formula: C₁₃H₁₈N₄O₆
• SMILES: O=C\1N(CCCC)C(=O)NC(=O)/C/1=C\NCC(=O)NCC(O)=O
• InChI: InChI=1/C13H18N4O6/c1-2-3-4-17-12(22)8(11(21)16-13(17)23)5-14-6-9(18)15-7-10(19)20/h5,14H,2-4,6-7H2,1H3,(H,15,18)(H,19,20)(H,16,21,23)/b8-5-

Potential Energy
Epot(MMFF94)=16.5019 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 326.309 g/mol
• logS: -1.68351
• SlogP: -1.4608
• Reactive groups: 0

Topological Properties

• Globularity: 0.0282656
• Sterimol/B1: 2.14042
• Sterimol/B2: 2.39466
• Sterimol/B3: 4.04224
• Sterimol/B4: 9.46134
• Sterimol/L: 16.8988

Surface and Volume Properties

• Accessible surface: 577.864
• Positive charged surface: 383.424
• Negative charged surface: 194.44
• Volume: 283.125
• Hydrophobic surface: 256.295
• Hydrophilic surface: 321.569

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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