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| SMILES: | O=C(NC(CCC(=O)[O-])C(=O)[O-])c1cc([N+](=O)[O-])c(N(Cc2nc3c(n c(nc3N)N)nc2)C)cc1 |
| InChI: | InChI=1/C20H21N9O7/c1-28(8-10-7-23-17-15(24-10)16(21)26-20(22)27-17)12-4-2-9(6-13(12)29(35)36)18(32)25-11(19(33)34)3-5-14(30)31/h2,4,6-7,11H,3,5,8H2,1H3,(H,25,32)(H,30,31)(H,33,34)(H4,21,22,23,26,27)/p-2/t11-/m0/s1 |
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Potential Energy Epot(MMFF94)=117.579 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 497.428 g/mol | logS: -4.55962 | SlogP: -2.2264 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.093928 | Sterimol/B1: 2.20257 | Sterimol/B2: 4.47835 | Sterimol/B3: 5.31537 | |||
| Sterimol/B4: 8.76247 | Sterimol/L: 20.3617 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 728.561 | Positive charged surface: 417.562 | Negative charged surface: 310.999 | Volume: 413.625 | |||
| Hydrophobic surface: 266.704 | Hydrophilic surface: 461.857 | |||||
| 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: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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