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| SMILES: | O=C1NC(=O)NC=C1NC(=O)NCCCNC(=O)NC1=CNC(=O)NC1=O |
| InChI: | InChI=1/C13H16N8O6/c22-8-6(4-16-12(26)20-8)18-10(24)14-2-1-3-15-11(25)19-7-5-17-13(27)21-9(7)23/h4-5H,1-3H2,(H2,14,18,24)(H2,15,19,25)(H2,16,20,22,26)(H2,17,21,23,27) |
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Potential Energy Epot(MMFF94)=-0.572848 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 380.321 g/mol | logS: -1.59601 | SlogP: -2.6635 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0259045 | Sterimol/B1: 2.53554 | Sterimol/B2: 2.78552 | Sterimol/B3: 3.74964 | |||
| Sterimol/B4: 4.64434 | Sterimol/L: 22.7384 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 625.909 | Positive charged surface: 403.805 | Negative charged surface: 222.104 | Volume: 304 | |||
| Hydrophobic surface: 194.354 | Hydrophilic surface: 431.555 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 8 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.