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| SMILES: | O=C1NC2NC(=O)NC2N1C(CCC)C(=O)[O-] |
| InChI: | InChI=1/C9H14N4O4/c1-2-3-4(7(14)15)13-6-5(11-9(13)17)10-8(16)12-6/h4-6H,2-3H2,1H3,(H,11,17)(H,14,15)(H2,10,12,16)/p-1/t4-,5-,6-/m0/s1 |
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Potential Energy Epot(MMFF94)=21.0859 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 241.227 g/mol | logS: -0.87176 | SlogP: -2.1048 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.23656 | Sterimol/B1: 2.46682 | Sterimol/B2: 3.42058 | Sterimol/B3: 4.89236 | |||
| Sterimol/B4: 6.58401 | Sterimol/L: 11.7845 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 427.63 | Positive charged surface: 265.105 | Negative charged surface: 162.525 | Volume: 205.75 | |||
| Hydrophobic surface: 137.505 | Hydrophilic surface: 290.125 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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