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| SMILES: | O=C1N(Cc2nc3c(nc(nc3N)N)nc12)c1ccc(cc1)C(=O)NC(CCC(=O)[O-])C (=O)[O-] |
| InChI: | InChI=1/C20H18N8O6/c21-15-14-16(27-20(22)26-15)25-13-11(23-14)7-28(18(13)32)9-3-1-8(2-4-9)17(31)24-10(19(33)34)5-6-12(29)30/h1-4,10H,5-7H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,22,25,26,27)/p-2/t10-/m1/s1 |
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Potential Energy Epot(MMFF94)=98.6105 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 464.398 g/mol | logS: -4.2134 | SlogP: -2.6106 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0371374 | Sterimol/B1: 2.48091 | Sterimol/B2: 5.11238 | Sterimol/B3: 5.1139 | |||
| Sterimol/B4: 6.93498 | Sterimol/L: 21.2588 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 707.788 | Positive charged surface: 393.656 | Negative charged surface: 314.132 | Volume: 384.875 | |||
| Hydrophobic surface: 215.418 | Hydrophilic surface: 492.37 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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: 0 | ||||
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