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| SMILES: | OC1C([O-])C(n2c3ncnc(N)c3nc2)N(C(=O)C)C1CO |
| InChI: | InChI=1/C12H15N6O4/c1-5(20)18-6(2-19)8(21)9(22)12(18)17-4-16-7-10(13)14-3-15-11(7)17/h3-4,6,8-9,12,19,21H,2H2,1H3,(H2,13,14,15)/q-1/t6-,8-,9-,12+/m0/s1 |
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Potential Energy Epot(MMFF94)=46.5469 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 307.29 g/mol | logS: -0.9655 | SlogP: -1.6144 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.152251 | Sterimol/B1: 2.53786 | Sterimol/B2: 3.96546 | Sterimol/B3: 4.31294 | |||
| Sterimol/B4: 7.10664 | Sterimol/L: 13.927 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 473.752 | Positive charged surface: 315.188 | Negative charged surface: 158.563 | Volume: 259.5 | |||
| Hydrophobic surface: 209.557 | Hydrophilic surface: 264.195 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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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