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| SMILES: | Brc1cc(ccc1N(Cc1nc2c(nc(nc2N)N)nc1)C)C(=O)NC(CCC(=O)[O-])C(= O)[O-] |
| InChI: | InChI=1/C20H21BrN8O5/c1-29(8-10-7-24-17-15(25-10)16(22)27-20(23)28-17)13-4-2-9(6-11(13)21)18(32)26-12(19(33)34)3-5-14(30)31/h2,4,6-7,12H,3,5,8H2,1H3,(H,26,32)(H,30,31)(H,33,34)(H4,22,23,24,27,28)/p-2/t12-/m0/s1 |
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Potential Energy Epot(MMFF94)=100.775 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 531.327 g/mol | logS: -4.85978 | SlogP: -1.3721 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0437623 | Sterimol/B1: 2.501 | Sterimol/B2: 2.72793 | Sterimol/B3: 5.45095 | |||
| Sterimol/B4: 7.18818 | Sterimol/L: 21.3648 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 757.096 | Positive charged surface: 421.149 | Negative charged surface: 335.947 | Volume: 423.375 | |||
| Hydrophobic surface: 313.579 | Hydrophilic surface: 443.517 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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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