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| SMILES: | O1C(C(=O)NCC(=O)[O-])C(O)C([O-])C1n1c2N=CNC(=O)c2nc1 |
| InChI: | InChI=1/C12H12N5O7/c18-4(19)1-13-11(23)8-6(20)7(21)12(24-8)17-3-16-5-9(17)14-2-15-10(5)22/h2-3,6-8,12,20H,1H2,(H,13,23)(H,18,19)(H,14,15,22)/q-1/p-1/t6-,7-,8+,12-/m0/s1 |
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Potential Energy Epot(MMFF94)=76.2241 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 337.248 g/mol | logS: -1.31765 | SlogP: -3.6947 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0507077 | Sterimol/B1: 2.62577 | Sterimol/B2: 4.31961 | Sterimol/B3: 4.565 | |||
| Sterimol/B4: 5.10631 | Sterimol/L: 16.9617 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 516.779 | Positive charged surface: 291.779 | Negative charged surface: 225 | Volume: 264.375 | |||
| Hydrophobic surface: 160.15 | Hydrophilic surface: 356.629 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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