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| SMILES: | O=C1NC2NC(=O)NC2N1CC(=O)NCC(=O)[O-] |
| InChI: | InChI=1/C8H11N5O5/c14-3(9-1-4(15)16)2-13-6-5(11-8(13)18)10-7(17)12-6/h5-6H,1-2H2,(H,9,14)(H,11,18)(H,15,16)(H2,10,12,17)/p-1/t5-,6-/m1/s1 |
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Potential Energy Epot(MMFF94)=21.5948 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 256.198 g/mol | logS: -0.00013 | SlogP: -4.1573 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0632529 | Sterimol/B1: 2.45783 | Sterimol/B2: 3.72172 | Sterimol/B3: 4.09282 | |||
| Sterimol/B4: 5.2073 | Sterimol/L: 14.3846 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 443.769 | Positive charged surface: 267.883 | Negative charged surface: 175.886 | Volume: 202 | |||
| Hydrophobic surface: 99.4839 | Hydrophilic surface: 344.2851 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 3 | 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: 0 | ||||
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