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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2NC(=O)NC(=O)c2[n+](c1)C |
| InChI: | InChI=1/C11H14N4O6/c1-14-3-15(8-5(14)9(19)13-11(20)12-8)10-7(18)6(17)4(2-16)21-10/h3-4,6-7,10,16-17H,2H2,1H3,(H2,12,13,19,20)/t4-,6+,7+,10+/m0/s1 |
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Potential Energy Epot(MMFF94)=-20.0492 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 298.255 g/mol | logS: -0.40604 | SlogP: -1.9077 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0466955 | Sterimol/B1: 2.36327 | Sterimol/B2: 2.95683 | Sterimol/B3: 3.07822 | |||
| Sterimol/B4: 8.25153 | Sterimol/L: 13.4132 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 468.809 | Positive charged surface: 336.118 | Negative charged surface: 132.691 | Volume: 240.625 | |||
| Hydrophobic surface: 183.619 | Hydrophilic surface: 285.19 | |||||
| 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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