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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2NC([N+](=O)[O-])=CC(=O)c2nc1 |
| InChI: | InChI=1/C11H11N4O7/c16-2-5-8(18)9(19)11(22-5)14-3-12-7-4(17)1-6(15(20)21)13-10(7)14/h1,3,5,8-9,11,16,18H,2H2,(H,13,17)/q-1/t5-,8+,9-,11-/m0/s1 |
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Potential Energy Epot(MMFF94)=77.9429 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 311.23 g/mol | logS: -1.62165 | SlogP: -1.2454 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0702412 | Sterimol/B1: 2.89206 | Sterimol/B2: 3.83678 | Sterimol/B3: 4.4179 | |||
| Sterimol/B4: 5.14655 | Sterimol/L: 12.9836 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 463.26 | Positive charged surface: 241.625 | Negative charged surface: 221.635 | Volume: 238.875 | |||
| Hydrophobic surface: 191.059 | Hydrophilic surface: 272.201 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | 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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