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| SMILES: | O1C(COCC#CCCC)C(O)C([O-])C1n1c2ncnc(N)c2nc1 |
| InChI: | InChI=1/C16H20N5O4/c1-2-3-4-5-6-24-7-10-12(22)13(23)16(25-10)21-9-20-11-14(17)18-8-19-15(11)21/h8-10,12-13,16,22H,2-3,6-7H2,1H3,(H2,17,18,19)/q-1/t10-,12-,13-,16-/m1/s1 |
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Potential Energy Epot(MMFF94)=54.461 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 346.367 g/mol | logS: -3.65887 | SlogP: 0.381508 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0588943 | Sterimol/B1: 3.11178 | Sterimol/B2: 3.92019 | Sterimol/B3: 4.10162 | |||
| Sterimol/B4: 7.70302 | Sterimol/L: 19.5955 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 640.908 | Positive charged surface: 450.221 | Negative charged surface: 190.688 | Volume: 321.875 | |||
| Hydrophobic surface: 324.211 | Hydrophilic surface: 316.697 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | 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: 0 | Oprea's lead like rule: 1 | ||||
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