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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2ncnc(NN)c2nc1 |
| InChI: | InChI=1/C10H13N6O4/c11-15-8-5-9(13-2-12-8)16(3-14-5)10-7(19)6(18)4(1-17)20-10/h2-4,6-7,10,17-18H,1,11H2,(H,12,13,15)/q-1/t4-,6+,7-,10-/m0/s1 |
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Potential Energy Epot(MMFF94)=73.4429 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 281.252 g/mol | logS: -1.01413 | SlogP: -1.7429 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0774071 | Sterimol/B1: 2.279 | Sterimol/B2: 2.42814 | Sterimol/B3: 4.61994 | |||
| Sterimol/B4: 5.97336 | Sterimol/L: 14.2955 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 460.785 | Positive charged surface: 314.699 | Negative charged surface: 146.086 | Volume: 232.625 | |||
| Hydrophobic surface: 155.326 | Hydrophilic surface: 305.459 | |||||
| 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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