SIAL-ZINC05273621

MMsINC code: MMs03927066

• Type: Neutral
• Formula: C₁₁H₁₆N₄O₆
• SMILES: O=C1NC(CC1)C(=O)NC(CC(=O)N)C(=O)NCC(O)=O
• InChI: InChI=1/C11H16N4O6/c12-7(16)3-6(10(20)13-4-9(18)19)15-11(21)5-1-2-8(17)14-5/h5-6H,1-4H2,(H2,12,16)(H,13,20)(H,14,17)(H,15,21)(H,18,19)/t5-,6-/m1/s1

Potential Energy
Epot(MMFF94)=46.4981 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 300.271 g/mol
• logS: -0.4971
• SlogP: -3.174
• Reactive groups: 0

Topological Properties

• Globularity: 0.078058
• Sterimol/B1: 2.19376
• Sterimol/B2: 4.05598
• Sterimol/B3: 4.57046
• Sterimol/B4: 7.29711
• Sterimol/L: 14.762

Surface and Volume Properties

• Accessible surface: 523.457
• Positive charged surface: 341.501
• Negative charged surface: 181.956
• Volume: 251.875
• Hydrophobic surface: 175.845
• Hydrophilic surface: 347.612

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