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| SMILES: | O1C(C(=O)NCCNC(=O)N(N=O)C)C(O)C([O-])C1n1c2N=CNC(=O)c2nc1 |
| InChI: | InChI=1/C14H17N8O7/c1-21(20-28)14(27)16-3-2-15-12(26)9-7(23)8(24)13(29-9)22-5-19-6-10(22)17-4-18-11(6)25/h4-5,7-9,13,23H,2-3H2,1H3,(H,15,26)(H,16,27)(H,17,18,25)/q-1/t7-,8+,9+,13-/m1/s1 |
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Potential Energy Epot(MMFF94)=48.4283 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 409.339 g/mol | logS: -1.5085 | SlogP: -2.1218 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0281856 | Sterimol/B1: 3.10424 | Sterimol/B2: 4.20824 | Sterimol/B3: 4.8869 | |||
| Sterimol/B4: 4.89976 | Sterimol/L: 20.4072 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 633.92 | Positive charged surface: 407.728 | Negative charged surface: 226.192 | Volume: 328.875 | |||
| Hydrophobic surface: 343.523 | Hydrophilic surface: 290.397 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 9 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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