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| SMILES: | O=C(NC(CC(=O)[O-])C(=O)[O-])C(N)Cc1[nH+]c[nH]c1 |
| InChI: | InChI=1/C10H14N4O5/c11-6(1-5-3-12-4-13-5)9(17)14-7(10(18)19)2-8(15)16/h3-4,6-7H,1-2,11H2,(H,12,13)(H,14,17)(H,15,16)(H,18,19)/p-1/t6-,7-/m0/s1 |
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Potential Energy Epot(MMFF94)=42.9634 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 269.237 g/mol | logS: -0.41109 | SlogP: -4.92673 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.104876 | Sterimol/B1: 3.63524 | Sterimol/B2: 3.90141 | Sterimol/B3: 3.91835 | |||
| Sterimol/B4: 5.06023 | Sterimol/L: 13.2456 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 466.619 | Positive charged surface: 309.077 | Negative charged surface: 157.542 | Volume: 227.875 | |||
| Hydrophobic surface: 127.493 | Hydrophilic surface: 339.126 | |||||
| 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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