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| SMILES: | O1C(CO)C(O)C([O-])C1[n+]1c2NC(=NC(=O)c2n(c1)C)N |
| InChI: | InChI=1/C11H15N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-18H,2H2,1H3,(H3,12,13,14,20)/t4-,6-,7-,10-/m1/s1 |
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Potential Energy Epot(MMFF94)=-12.0798 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 297.271 g/mol | logS: -0.6068 | SlogP: -2.3026 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0689749 | Sterimol/B1: 2.30022 | Sterimol/B2: 3.17568 | Sterimol/B3: 3.34158 | |||
| Sterimol/B4: 8.47824 | Sterimol/L: 12.7797 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 476.585 | Positive charged surface: 351.473 | Negative charged surface: 125.112 | Volume: 245.125 | |||
| Hydrophobic surface: 175.499 | Hydrophilic surface: 301.086 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 1 | Basic groups: 3 | |||
| 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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