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| SMILES: | O=C(NC(CC(=O)[O-])C(=O)[O-])c1ccc(NCc2nc3c(nc(nc3N)N)nc2)cc1 |
| InChI: | InChI=1/C18H18N8O5/c19-14-13-15(26-18(20)25-14)22-7-10(23-13)6-21-9-3-1-8(2-4-9)16(29)24-11(17(30)31)5-12(27)28/h1-4,7,11,21H,5-6H2,(H,24,29)(H,27,28)(H,30,31)(H4,19,20,22,25,26)/p-2/t11-/m0/s1 |
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Potential Energy Epot(MMFF94)=83.4468 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 424.377 g/mol | logS: -3.43667 | SlogP: -2.549 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0395886 | Sterimol/B1: 2.47734 | Sterimol/B2: 3.55371 | Sterimol/B3: 5.35658 | |||
| Sterimol/B4: 5.56852 | Sterimol/L: 21.1176 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 682.173 | Positive charged surface: 395.164 | Negative charged surface: 287.009 | Volume: 359.125 | |||
| Hydrophobic surface: 231.637 | Hydrophilic surface: 450.536 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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