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| SMILES: | O=C(NC(CCC(=O)[O-])C(=O)[O-])C(N)Cc1[nH+]c[nH]c1 |
| InChI: | InChI=1/C11H16N4O5/c12-7(3-6-4-13-5-14-6)10(18)15-8(11(19)20)1-2-9(16)17/h4-5,7-8H,1-3,12H2,(H,13,14)(H,15,18)(H,16,17)(H,19,20)/p-1/t7-,8-/m0/s1 |
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Potential Energy Epot(MMFF94)=50.1855 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 283.264 g/mol | logS: -0.61286 | SlogP: -4.53663 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0923785 | Sterimol/B1: 3.3062 | Sterimol/B2: 3.71997 | Sterimol/B3: 3.82605 | |||
| Sterimol/B4: 5.71333 | Sterimol/L: 14.7313 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 501.566 | Positive charged surface: 332.883 | Negative charged surface: 168.683 | Volume: 248.625 | |||
| Hydrophobic surface: 149.038 | Hydrophilic surface: 352.528 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 4 | Basic groups: 2 | |||
| 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: 0 | ||||
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