ACROSORGANICS-ZINC04245710

MMsINC code: MMs00016822

• Type: Neutral
• Formula: C₁₁H₁₆N₈O₈
• SMILES: O=C1NC(=O)N(CO)C1NC(=O)NCNC(=O)NC1N(CO)C(=O)NC1=O
• InChI: InChI=1/C11H16N8O8/c20-2-18-4(6(22)16-10(18)26)14-8(24)12-1-13-9(25)15-5-7(23)17-11(27)19(5)3-21/h4-5,20-21H,1-3H2,(H2,12,14,24)(H2,13,15,25)(H,16,22,26)(H,17,23,27)/t4-,5-/m1/s1

Potential Energy
Epot(MMFF94)=-114.232 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 388.297 g/mol
• logS: 1.0211
• SlogP: -4.8023
• Reactive groups: 1

Topological Properties

• Globularity: 0.110565
• Sterimol/B1: 2.11404
• Sterimol/B2: 4.60891
• Sterimol/B3: 4.60958
• Sterimol/B4: 7.19318
• Sterimol/L: 16.1154

Surface and Volume Properties

• Accessible surface: 616.427
• Positive charged surface: 394.254
• Negative charged surface: 222.172
• Volume: 298.25
• Hydrophobic surface: 103.178
• Hydrophilic surface: 513.249

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0