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| SMILES: | O1C(COC(=O)c2ccccc2)C(O)C([O-])C1n1c2NC=NC(=O)c2nc1 |
| InChI: | InChI=1/C17H15N4O6/c22-12-10(6-26-17(25)9-4-2-1-3-5-9)27-16(13(12)23)21-8-20-11-14(21)18-7-19-15(11)24/h1-5,7-8,10,12-13,16,22H,6H2,(H,18,19,24)/q-1/t10-,12-,13-,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=81.2312 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 371.329 g/mol | logS: -3.06486 | SlogP: 0.487 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0607023 | Sterimol/B1: 3.24304 | Sterimol/B2: 4.24909 | Sterimol/B3: 4.40665 | |||
| Sterimol/B4: 6.44431 | Sterimol/L: 17.3976 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 590.861 | Positive charged surface: 348.212 | Negative charged surface: 242.649 | Volume: 315 | |||
| Hydrophobic surface: 357.599 | Hydrophilic surface: 233.262 | |||||
| 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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