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| SMILES: | Ic1cc(ccc1NCc1nc2c(nc(nc2N)N)nc1)C(=O)NC(CCC(=O)[O-])C(=O)[O -] |
| InChI: | InChI=1/C19H19IN8O5/c20-10-5-8(17(31)26-12(18(32)33)3-4-13(29)30)1-2-11(10)23-6-9-7-24-16-14(25-9)15(21)27-19(22)28-16/h1-2,5,7,12,23H,3-4,6H2,(H,26,31)(H,29,30)(H,32,33)(H4,21,22,24,27,28)/p-2/t12-/m1/s1 |
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Potential Energy Epot(MMFF94)=89.5579 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 564.3 g/mol | logS: -4.62996 | SlogP: -1.5543 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0518231 | Sterimol/B1: 2.40504 | Sterimol/B2: 2.59405 | Sterimol/B3: 6.38991 | |||
| Sterimol/B4: 6.53024 | Sterimol/L: 20.8839 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 750.391 | Positive charged surface: 392.107 | Negative charged surface: 358.283 | Volume: 409 | |||
| Hydrophobic surface: 298.635 | Hydrophilic surface: 451.756 | |||||
| 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: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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