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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-/m0/s1 |
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Potential Energy Epot(MMFF94)=-44.0931 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: 0.0980927 | Sterimol/B1: 2.3887 | Sterimol/B2: 2.39662 | Sterimol/B3: 6.56913 | |||
| Sterimol/B4: 8.15969 | Sterimol/L: 19.1203 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 697.48 | Positive charged surface: 356.662 | Negative charged surface: 340.818 | Volume: 355.125 | |||
| Hydrophobic surface: 165.154 | Hydrophilic surface: 532.326 | |||||
| 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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