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| SMILES: | O1C(CO)C(NC(=O)NC)C([O-])C1n1c2ncnc(N)c2nc1 |
| InChI: | InChI=1/C12H16N7O4/c1-14-12(22)18-6-5(2-20)23-11(8(6)21)19-4-17-7-9(13)15-3-16-10(7)19/h3-6,8,11,20H,2H2,1H3,(H2,13,15,16)(H2,14,18,22)/q-1/t5-,6-,8+,11-/m0/s1 |
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Potential Energy Epot(MMFF94)=21.1924 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 322.305 g/mol | logS: -1.25053 | SlogP: -1.5096 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0433315 | Sterimol/B1: 2.55681 | Sterimol/B2: 3.25335 | Sterimol/B3: 4.71551 | |||
| Sterimol/B4: 7.54476 | Sterimol/L: 16.3457 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 534.524 | Positive charged surface: 398.061 | Negative charged surface: 136.463 | Volume: 275.5 | |||
| Hydrophobic surface: 238.545 | Hydrophilic surface: 295.979 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | 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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