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| SMILES: | P(OCC1OC(n2c3N=C(NC(=O)c3nc2)N)C(O)C1O)(=O)([O-])[O-] |
| InChI: | InChI=1/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/p-2/t3-,5-,6-,9-/m1/s1 |
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Potential Energy Epot(MMFF94)=13.6949 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 361.207 g/mol | logS: -0.59628 | SlogP: -4.9375 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0452532 | Sterimol/B1: 2.46862 | Sterimol/B2: 2.69419 | Sterimol/B3: 4.19345 | |||
| Sterimol/B4: 6.72496 | Sterimol/L: 15.5225 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 520.643 | Positive charged surface: 274.959 | Negative charged surface: 245.684 | Volume: 260.375 | |||
| Hydrophobic surface: 137.567 | Hydrophilic surface: 383.076 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | 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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