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| SMILES: | P(OCC1OC(n2c3N=C(NC(=O)c3nc2)NCC)CC1O)(=O)([O-])[O-] |
| InChI: | InChI=1/C12H18N5O7P/c1-2-13-12-15-10-9(11(19)16-12)14-5-17(10)8-3-6(18)7(24-8)4-23-25(20,21)22/h5-8,18H,2-4H2,1H3,(H2,20,21,22)(H2,13,15,16,19)/p-2/t6-,7-,8-/m0/s1 |
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Potential Energy Epot(MMFF94)=-1.7346 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 373.262 g/mol | logS: -1.22181 | SlogP: -3.2575 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0486522 | Sterimol/B1: 2.54427 | Sterimol/B2: 3.83566 | Sterimol/B3: 3.87299 | |||
| Sterimol/B4: 8.60225 | Sterimol/L: 16.3276 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 572.01 | Positive charged surface: 331.088 | Negative charged surface: 240.921 | Volume: 294.125 | |||
| Hydrophobic surface: 245.385 | Hydrophilic surface: 326.625 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 3 | 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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