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| SMILES: | O=C([O-])c1c2c(ncnc2NC(CC(=O)[O-])C(=O)[O-])ccc1 |
| InChI: | InChI=1/C13H11N3O6/c17-9(18)4-8(13(21)22)16-11-10-6(12(19)20)2-1-3-7(10)14-5-15-11/h1-3,5,8H,4H2,(H,17,18)(H,19,20)(H,21,22)(H,14,15,16)/p-3/t8-/m1/s1 |
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Potential Energy Epot(MMFF94)=87.2563 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 302.222 g/mol | logS: -2.86649 | SlogP: -3.3363 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0600338 | Sterimol/B1: 2.85184 | Sterimol/B2: 4.08431 | Sterimol/B3: 4.85741 | |||
| Sterimol/B4: 5.84154 | Sterimol/L: 14.0819 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 467.446 | Positive charged surface: 211.34 | Negative charged surface: 251.011 | Volume: 242.25 | |||
| Hydrophobic surface: 175.809 | Hydrophilic surface: 291.637 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 6 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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