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| SMILES: | P(OC1CC(OC1CO)N1C=CC(=NC1=O)N)(OCC1OC(n2c3ncnc(N)c3nc2)CC1O) (=O)[O-] |
| InChI: | InChI=1/C19H25N8O9P/c20-13-1-2-26(19(30)25-13)15-4-10(11(5-28)34-15)36-37(31,32)33-6-12-9(29)3-14(35-12)27-8-24-16-17(21)22-7-23-18(16)27/h1-2,7-12,14-15,28-29H,3-6H2,(H,31,32)(H2,20,25,30)(H2,21,22,23)/p-1/t9-,10-,11+,12-,14-,15+/m1/s1 |
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Potential Energy Epot(MMFF94)=8.06041 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 539.422 g/mol | logS: -2.65999 | SlogP: -2.6338 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0476175 | Sterimol/B1: 2.52177 | Sterimol/B2: 4.98843 | Sterimol/B3: 5.58048 | |||
| Sterimol/B4: 5.75358 | Sterimol/L: 22.7808 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 789.677 | Positive charged surface: 520.957 | Negative charged surface: 268.72 | Volume: 436.875 | |||
| Hydrophobic surface: 329.017 | Hydrophilic surface: 460.66 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 11 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| 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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