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| SMILES: | O1C(CO)C(O)C([NH3+])C1n1c2N=C(NC(=O)c2nc1)N |
| InChI: | InChI=1/C10H14N6O4/c11-4-6(18)3(1-17)20-9(4)16-2-13-5-7(16)14-10(12)15-8(5)19/h2-4,6,9,17-18H,1,11H2,(H3,12,14,15,19)/p+1/t3-,4-,6-,9-/m1/s1 |
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Potential Energy Epot(MMFF94)=21.4319 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 283.268 g/mol | logS: -0.53517 | SlogP: -3.4707 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0581764 | Sterimol/B1: 2.32266 | Sterimol/B2: 2.81194 | Sterimol/B3: 3.34401 | |||
| Sterimol/B4: 6.50898 | Sterimol/L: 12.808 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 458.34 | Positive charged surface: 339.014 | Negative charged surface: 119.326 | Volume: 235 | |||
| Hydrophobic surface: 151.527 | Hydrophilic surface: 306.813 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 4 | ||||||
| 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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