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| SMILES: | OC1(N(O)C2=C(N=C(NC2=O)N)N(O)C1O)C([O-])C(O)CO |
| InChI: | InChI=1/C9H14N5O8/c10-8-11-5-3(6(18)12-8)14(22)9(20,7(19)13(5)21)4(17)2(16)1-15/h2,4,7,15-16,19-22H,1H2,(H3,10,11,12,18)/q-1/t2-,4+,7-,9-/m0/s1 |
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Potential Energy Epot(MMFF94)=57.6758 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 320.238 g/mol | logS: 0.68087 | SlogP: -4.8447 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0686828 | Sterimol/B1: 2.73938 | Sterimol/B2: 3.50191 | Sterimol/B3: 4.18372 | |||
| Sterimol/B4: 5.90294 | Sterimol/L: 13.9261 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 464.053 | Positive charged surface: 292.376 | Negative charged surface: 171.677 | Volume: 241 | |||
| Hydrophobic surface: 83.8655 | Hydrophilic surface: 380.1875 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 8 | Hydrogen bond acceptors: 8 | Acid groups: 1 | Basic groups: 0 | |||
| 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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