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| SMILES: | O=C(NC(CCC(=O)[O-])C(=O)[O-])c1ccc(N(Cc2nc3c(nc(N)c([N+](=O) [O-])c3N)nc2)C)cc1 |
| InChI: | InChI=1/C21H22N8O7/c1-28(9-11-8-24-19-16(25-11)15(22)17(29(35)36)18(23)27-19)12-4-2-10(3-5-12)20(32)26-13(21(33)34)6-7-14(30)31/h2-5,8,13H,6-7,9H2,1H3,(H,26,32)(H,30,31)(H,33,34)(H4,22,23,24,27)/p-2/t13-/m1/s1 |
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Potential Energy Epot(MMFF94)=160.098 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 496.44 g/mol | logS: -4.26944 | SlogP: -1.6214 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0549625 | Sterimol/B1: 2.2107 | Sterimol/B2: 2.22402 | Sterimol/B3: 6.85832 | |||
| Sterimol/B4: 7.79296 | Sterimol/L: 21.4442 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 751.342 | Positive charged surface: 422.657 | Negative charged surface: 328.685 | Volume: 419.875 | |||
| Hydrophobic surface: 302.931 | Hydrophilic surface: 448.411 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | 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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