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| SMILES: | O=C1NC(=Nc2[nH]cnc12)NC(CC(=O)[O-])C(=O)[O-] |
| InChI: | InChI=1/C9H9N5O5/c15-4(16)1-3(8(18)19)12-9-13-6-5(7(17)14-9)10-2-11-6/h2-3H,1H2,(H,15,16)(H,18,19)(H3,10,11,12,13,14,17)/p-2/t3-/m1/s1 |
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Potential Energy Epot(MMFF94)=21.2691 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 265.185 g/mol | logS: -1.49557 | SlogP: -4.0113 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0415812 | Sterimol/B1: 2.61923 | Sterimol/B2: 3.84979 | Sterimol/B3: 4.21188 | |||
| Sterimol/B4: 5.51156 | Sterimol/L: 13.7472 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 433.505 | Positive charged surface: 225.435 | Negative charged surface: 208.07 | Volume: 201.75 | |||
| Hydrophobic surface: 129.023 | Hydrophilic surface: 304.482 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | 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: 0 | Oprea's lead like rule: 0 | ||||
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