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| SMILES: | O=C/1N(CC(=O)[O-])C(=N\C\1=C/c1[nH]cnc1)C(N)C(O)C |
| InChI: | InChI=1/C12H15N5O4/c1-6(18)10(13)11-16-8(2-7-3-14-5-15-7)12(21)17(11)4-9(19)20/h2-3,5-6,10,18H,4,13H2,1H3,(H,14,15)(H,19,20)/p-1/b8-2+/t6-,10-/m0/s1 |
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Potential Energy Epot(MMFF94)=41.3379 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 292.275 g/mol | logS: -1.45677 | SlogP: -2.5507 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0875888 | Sterimol/B1: 2.41634 | Sterimol/B2: 2.80965 | Sterimol/B3: 4.45973 | |||
| Sterimol/B4: 7.87113 | Sterimol/L: 14.1137 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 491.802 | Positive charged surface: 322.576 | Negative charged surface: 169.226 | Volume: 254.125 | |||
| Hydrophobic surface: 265.348 | Hydrophilic surface: 226.454 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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