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| SMILES: | O1C(CN=[N+]=[N-])C(O)C([O-])C1n1c2N=C(NC(=O)c2nc1)N |
| InChI: | InChI=1/C10H11N8O4/c11-10-15-7-4(8(21)16-10)13-2-18(7)9-6(20)5(19)3(22-9)1-14-17-12/h2-3,5-6,9,19H,1H2,(H3,11,15,16,21)/q-1/t3-,5+,6+,9+/m0/s1 |
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Potential Energy Epot(MMFF94)=22.6671 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 307.25 g/mol | logS: -1.10584 | SlogP: -0.9641 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.115363 | Sterimol/B1: 2.37442 | Sterimol/B2: 3.49077 | Sterimol/B3: 5.25683 | |||
| Sterimol/B4: 6.02307 | Sterimol/L: 15.2063 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 498.443 | Positive charged surface: 274.866 | Negative charged surface: 223.577 | Volume: 241.375 | |||
| Hydrophobic surface: 146.969 | Hydrophilic surface: 351.474 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 7 | Acid groups: 1 | Basic groups: 0 | |||
| 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: 1 | ||||
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