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| SMILES: | O=C(NC(CCC(=O)[O-])C(=O)[O-])c1ccc(NCc2nc3c(nc(nc3N)N)nn2)cc 1 |
| InChI: | InChI=1/C18H19N9O5/c19-14-13-15(25-18(20)24-14)27-26-11(23-13)7-21-9-3-1-8(2-4-9)16(30)22-10(17(31)32)5-6-12(28)29/h1-4,10,21H,5-7H2,(H,22,30)(H,28,29)(H,31,32)(H4,19,20,24,25,27)/p-2/t10-/m0/s1 |
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Potential Energy Epot(MMFF94)=86.68 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 439.392 g/mol | logS: -3.78418 | SlogP: -2.7639 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0410679 | Sterimol/B1: 2.31139 | Sterimol/B2: 3.14388 | Sterimol/B3: 6.20565 | |||
| Sterimol/B4: 6.8223 | Sterimol/L: 21.254 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 708.402 | Positive charged surface: 392.737 | Negative charged surface: 315.664 | Volume: 371.75 | |||
| Hydrophobic surface: 216.103 | Hydrophilic surface: 492.299 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | 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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