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| SMILES: | OC(C(NC(=O)Nc1ncnc2[nH]cnc12)C(=O)[O-])C |
| InChI: | InChI=1/C10H12N6O4/c1-4(17)5(9(18)19)15-10(20)16-8-6-7(12-2-11-6)13-3-14-8/h2-5,17H,1H3,(H,18,19)(H3,11,12,13,14,15,16,20)/p-1/t4-,5+/m1/s1 |
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Potential Energy Epot(MMFF94)=10.5901 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 279.236 g/mol | logS: -2.20747 | SlogP: -2.0263 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.029996 | Sterimol/B1: 2.43972 | Sterimol/B2: 3.86556 | Sterimol/B3: 4.33355 | |||
| Sterimol/B4: 5.04319 | Sterimol/L: 14.6571 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 473.406 | Positive charged surface: 315.747 | Negative charged surface: 157.659 | Volume: 229.75 | |||
| Hydrophobic surface: 178.691 | Hydrophilic surface: 294.715 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 6 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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