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| SMILES: | O=C(NC(CCC(=O)[O-])C(=O)[O-])c1ccc(N(Cc2nc3c(nc2C)nc(nc3N)N) C)cc1 |
| InChI: | InChI=1/C21H24N8O5/c1-10-14(25-16-17(22)27-21(23)28-18(16)24-10)9-29(2)12-5-3-11(4-6-12)19(32)26-13(20(33)34)7-8-15(30)31/h3-6,13H,7-9H2,1-2H3,(H,26,32)(H,30,31)(H,33,34)(H4,22,23,24,27,28)/p-2/t13-/m0/s1 |
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Potential Energy Epot(MMFF94)=98.0469 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 466.458 g/mol | logS: -4.08278 | SlogP: -1.82618 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0884012 | Sterimol/B1: 3.0465 | Sterimol/B2: 4.98602 | Sterimol/B3: 5.04312 | |||
| Sterimol/B4: 8.70966 | Sterimol/L: 16.9597 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 733.454 | Positive charged surface: 440.219 | Negative charged surface: 293.235 | Volume: 414.875 | |||
| Hydrophobic surface: 304.826 | Hydrophilic surface: 428.628 | |||||
| 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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