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| SMILES: | O=C1NC(=O)Nc2ncc(nc12)CN(N=O)c1ccc(cc1)C(=O)NC(CCC(=O)[O-])C (=O)[O-] |
| InChI: | InChI=1/C19H17N7O8/c27-13(28)6-5-12(18(31)32)22-16(29)9-1-3-11(4-2-9)26(25-34)8-10-7-20-15-14(21-10)17(30)24-19(33)23-15/h1-4,7,12H,5-6,8H2,(H,22,29)(H,27,28)(H,31,32)(H2,20,23,24,30,33)/p-2/t12-/m1/s1 |
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Potential Energy Epot(MMFF94)=83.6411 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 469.37 g/mol | logS: -2.77883 | SlogP: -1.9153 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.102646 | Sterimol/B1: 2.79976 | Sterimol/B2: 3.72911 | Sterimol/B3: 6.4114 | |||
| Sterimol/B4: 8.72983 | Sterimol/L: 16.0117 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 692.552 | Positive charged surface: 336.753 | Negative charged surface: 355.799 | Volume: 385.375 | |||
| Hydrophobic surface: 274.318 | Hydrophilic surface: 418.234 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 7 | 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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