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| SMILES: | P(OCC1OC(n2c3ncnc(N)c3nc2)CC1O)(O)(O)=O |
| InChI: | InChI=1/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6-,7+/m0/s1 |
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Potential Energy Epot(MMFF94)=-5.28927 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 331.225 g/mol | logS: -1.15457 | SlogP: -1.8085 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0685885 | Sterimol/B1: 2.46321 | Sterimol/B2: 4.15953 | Sterimol/B3: 4.44292 | |||
| Sterimol/B4: 5.56161 | Sterimol/L: 14.8624 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 522.233 | Positive charged surface: 358.604 | Negative charged surface: 163.629 | Volume: 256.625 | |||
| Hydrophobic surface: 158.604 | Hydrophilic surface: 363.629 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 9 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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