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| SMILES: | O1C(CO)C(O)C(O)C1n1c2N=CNC(=O)c2nc1NC |
| InChI: | InChI=1/C11H15N5O5/c1-12-11-15-5-8(13-3-14-9(5)20)16(11)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H,12,15)(H,13,14,20)/t4-,6+,7+,10-/m0/s1 |
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Potential Energy Epot(MMFF94)=86.1661 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 297.271 g/mol | logS: -1.01293 | SlogP: -1.965 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.141144 | Sterimol/B1: 1.969 | Sterimol/B2: 4.12113 | Sterimol/B3: 4.25489 | |||
| Sterimol/B4: 7.72978 | Sterimol/L: 13.3212 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 488.33 | Positive charged surface: 382.522 | Negative charged surface: 105.808 | Volume: 247.25 | |||
| Hydrophobic surface: 221.38 | Hydrophilic surface: 266.95 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 7 | Acid groups: 0 | 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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Ions/Tautomers related molecules: no related molecules available.