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| SMILES: | P(OCC1CC(n2nnc3c2ncnc3N)C(O)C1O)(=O)([O-])[O-] |
| InChI: | InChI=1/C10H15N6O6P/c11-9-6-10(13-3-12-9)16(15-14-6)5-1-4(7(17)8(5)18)2-22-23(19,20)21/h3-5,7-8,17-18H,1-2H2,(H2,11,12,13)(H2,19,20,21)/p-2/t4-,5+,7-,8+/m0/s1 |
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Potential Energy Epot(MMFF94)=29.6253 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 344.224 g/mol | logS: -0.50011 | SlogP: -4.0431 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0552561 | Sterimol/B1: 2.55869 | Sterimol/B2: 3.17914 | Sterimol/B3: 3.71211 | |||
| Sterimol/B4: 7.04605 | Sterimol/L: 16.6664 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 512.91 | Positive charged surface: 284.506 | Negative charged surface: 228.404 | Volume: 259.125 | |||
| Hydrophobic surface: 140.668 | Hydrophilic surface: 372.242 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 7 | Acid groups: 3 | 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: 0 | ||||
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