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| SMILES: | O=C(NC(CCC(=O)[O-])C(=O)[O-])c1ccc(NCc2[nH]c3nc(nc(N)c3n2)N) cc1 |
| InChI: | InChI=1/C18H20N8O5/c19-14-13-15(26-18(20)25-14)24-11(23-13)7-21-9-3-1-8(2-4-9)16(29)22-10(17(30)31)5-6-12(27)28/h1-4,10,21H,5-7H2,(H,22,29)(H,27,28)(H,30,31)(H5,19,20,23,24,25,26)/p-2/t10-/m1/s1 |
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Potential Energy Epot(MMFF94)=50.1178 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 426.393 g/mol | logS: -3.96528 | SlogP: -2.2258 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0445059 | Sterimol/B1: 2.46859 | Sterimol/B2: 4.76357 | Sterimol/B3: 5.59618 | |||
| Sterimol/B4: 6.70644 | Sterimol/L: 20.6637 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 698.809 | Positive charged surface: 416.004 | Negative charged surface: 282.805 | Volume: 364 | |||
| Hydrophobic surface: 238.123 | Hydrophilic surface: 460.686 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | 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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