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| SMILES: | O=C(NCC(=O)[O-])c1ccc(NCc2nc3c(nc(nc3N)N)nc2)cc1 |
| InChI: | InChI=1/C16H16N8O3/c17-13-12-14(24-16(18)23-13)20-6-10(22-12)5-19-9-3-1-8(2-4-9)15(27)21-7-11(25)26/h1-4,6,19H,5,7H2,(H,21,27)(H,25,26)(H4,17,18,20,23,24)/p-1 |
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Potential Energy Epot(MMFF94)=64.17 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 367.349 g/mol | logS: -3.29846 | SlogP: -1.0576 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0267214 | Sterimol/B1: 2.14623 | Sterimol/B2: 2.29905 | Sterimol/B3: 4.38396 | |||
| Sterimol/B4: 5.94166 | Sterimol/L: 21.7328 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 632.113 | Positive charged surface: 403.059 | Negative charged surface: 229.054 | Volume: 318.375 | |||
| Hydrophobic surface: 244.255 | Hydrophilic surface: 387.858 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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