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| SMILES: | O=C1NC(=Nc2[nH]cnc12)NC(CCC(=O)[O-])C(=O)[O-] |
| InChI: | InChI=1/C10H11N5O5/c16-5(17)2-1-4(9(19)20)13-10-14-7-6(8(18)15-10)11-3-12-7/h3-4H,1-2H2,(H,16,17)(H,19,20)(H3,11,12,13,14,15,18)/p-2/t4-/m1/s1 |
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Potential Energy Epot(MMFF94)=23.8449 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 279.212 g/mol | logS: -1.69734 | SlogP: -3.6212 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0878024 | Sterimol/B1: 3.25273 | Sterimol/B2: 3.55495 | Sterimol/B3: 4.15428 | |||
| Sterimol/B4: 6.3552 | Sterimol/L: 12.3925 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 463.354 | Positive charged surface: 249.767 | Negative charged surface: 213.587 | Volume: 220.125 | |||
| Hydrophobic surface: 143.506 | Hydrophilic surface: 319.848 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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