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| SMILES: | O1C(CO)C(O)C([O-])C1n1ncc2c1ncnc2NN |
| InChI: | InChI=1/C10H13N6O4/c11-15-8-4-1-14-16(9(4)13-3-12-8)10-7(19)6(18)5(2-17)20-10/h1,3,5-7,10,17-18H,2,11H2,(H,12,13,15)/q-1/t5-,6+,7-,10+/m0/s1 |
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Potential Energy Epot(MMFF94)=82.4962 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 281.252 g/mol | logS: -0.87715 | SlogP: -1.7429 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0967165 | Sterimol/B1: 2.51224 | Sterimol/B2: 4.06946 | Sterimol/B3: 4.20311 | |||
| Sterimol/B4: 6.20204 | Sterimol/L: 14.6703 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 464.818 | Positive charged surface: 325.143 | Negative charged surface: 133.858 | Volume: 232 | |||
| Hydrophobic surface: 180.948 | Hydrophilic surface: 283.87 | |||||
| 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: 0 | Oprea's lead like rule: 1 | ||||
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