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| SMILES: | O1C(CO)C(O)C(O)C1n1nc(c2c1N=CNC2=O)C(=[NH2+])N |
| InChI: | InChI=1/C11H14N6O5/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/h2-3,6-7,11,18-20H,1H2,(H3,12,13)(H,14,15,21)/p+1/t3-,6+,7+,11-/m0/s1 |
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Potential Energy Epot(MMFF94)=34.2355 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 311.278 g/mol | logS: -0.87504 | SlogP: -4.5423 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.123708 | Sterimol/B1: 3.316 | Sterimol/B2: 3.82313 | Sterimol/B3: 4.57689 | |||
| Sterimol/B4: 7.78971 | Sterimol/L: 12.5628 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 483.368 | Positive charged surface: 349.261 | Negative charged surface: 134.107 | Volume: 249.375 | |||
| Hydrophobic surface: 146.956 | Hydrophilic surface: 336.412 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 2 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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