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| SMILES: | P(OP(OP(OCC1OC(n2c3N=C(NC(=O)c3[n+](c2)C)N)CC1O)(=O)[O-])(=O )[O-])(=O)([O-])[O-] |
| InChI: | InChI=1/C11H18N5O13P3/c1-15-4-16(9-8(15)10(18)14-11(12)13-9)7-2-5(17)6(27-7)3-26-31(22,23)29-32(24,25)28-30(19,20)21/h4-7,17H,2-3H2,1H3,(H6-,12,13,14,18,19,20,21,22,23,24,25)/p-3/t5-,6+,7-/m1/s1 |
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Potential Energy Epot(MMFF94)=-46.9384 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 518.185 g/mol | logS: -0.58841 | SlogP: -7.29 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0477817 | Sterimol/B1: 2.1374 | Sterimol/B2: 4.02655 | Sterimol/B3: 4.1897 | |||
| Sterimol/B4: 9.31197 | Sterimol/L: 19.5568 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 712.115 | Positive charged surface: 377.547 | Negative charged surface: 334.568 | Volume: 356 | |||
| Hydrophobic surface: 170.745 | Hydrophilic surface: 541.37 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 7 | Basic groups: 2 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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