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| SMILES: | O1C(CO)C(O)C([O-])C1n1nc(c2c1N=CNC2=O)C(=[NH2+])N |
| InChI: | InChI=1/C11H13N6O5/c12-8(13)5-4-9(14-2-15-10(4)21)17(16-5)11-7(20)6(19)3(1-18)22-11/h2-3,6-7,11,18-19H,1H2,(H3,12,13)(H,14,15,21)/q-1/p+1/t3-,6+,7-,11+/m0/s1 |
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Potential Energy Epot(MMFF94)=31.7263 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 310.27 g/mol | logS: -0.94656 | SlogP: -4.1041 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.109067 | Sterimol/B1: 3.30557 | Sterimol/B2: 3.83209 | Sterimol/B3: 4.65153 | |||
| Sterimol/B4: 7.78733 | Sterimol/L: 12.9984 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 484.819 | Positive charged surface: 332.704 | Negative charged surface: 152.115 | Volume: 251 | |||
| Hydrophobic surface: 133.105 | Hydrophilic surface: 351.714 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 1 | Basic groups: 2 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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