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| SMILES: | O1C(CNC(=O)NC)C(O)C([O-])C1n1c2ncnc(N)c2nc1 |
| InChI: | InChI=1/C12H16N7O4/c1-14-12(22)15-2-5-7(20)8(21)11(23-5)19-4-18-6-9(13)16-3-17-10(6)19/h3-5,7-8,11,20H,2H2,1H3,(H2,13,16,17)(H2,14,15,22)/q-1/t5-,7+,8-,11+/m0/s1 |
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Potential Energy Epot(MMFF94)=20.658 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: 0.0536788 | Sterimol/B1: 2.5746 | Sterimol/B2: 3.36284 | Sterimol/B3: 4.5645 | |||
| Sterimol/B4: 7.52302 | Sterimol/L: 16.4736 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 552.277 | Positive charged surface: 420.289 | Negative charged surface: 131.987 | Volume: 274.625 | |||
| Hydrophobic surface: 247.053 | Hydrophilic surface: 305.224 | |||||
| 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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