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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2N=CNC(=O)c2nc1N(N)C |
| InChI: | InChI=1/C11H15N6O5/c1-16(12)11-15-5-8(13-3-14-9(5)21)17(11)10-7(20)6(19)4(2-18)22-10/h3-4,6-7,10,18-19H,2,12H2,1H3,(H,13,14,21)/q-1/t4-,6+,7+,10+/m0/s1 |
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Potential Energy Epot(MMFF94)=76.8844 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 311.278 g/mol | logS: -1.06438 | SlogP: -2.2586 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.147918 | Sterimol/B1: 2.38082 | Sterimol/B2: 3.74917 | Sterimol/B3: 4.08273 | |||
| Sterimol/B4: 9.20272 | Sterimol/L: 12.9074 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 484.611 | Positive charged surface: 334.253 | Negative charged surface: 150.358 | Volume: 257.625 | |||
| Hydrophobic surface: 212.45 | Hydrophilic surface: 272.161 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 7 | 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: 1 | Oprea's lead like rule: 1 | ||||
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