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| SMILES: | P(OC1CC(OC1CO)N1C=CC(=NC1=O)N)(OCC1OC(n2c3N=C(NC(=O)c3nc2)N) CC1O)(=O)[O-] |
| InChI: | InChI=1/C19H25N8O10P/c20-12-1-2-26(19(31)23-12)14-4-9(10(5-28)35-14)37-38(32,33)34-6-11-8(29)3-13(36-11)27-7-22-15-16(27)24-18(21)25-17(15)30/h1-2,7-11,13-14,28-29H,3-6H2,(H,32,33)(H2,20,23,31)(H3,21,24,25,30)/p-1/t8-,9-,10+,11-,13-,14+/m1/s1 |
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Potential Energy Epot(MMFF94)=-15.172 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 555.421 g/mol | logS: -2.36297 | SlogP: -3.4696 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0479078 | Sterimol/B1: 2.76843 | Sterimol/B2: 5.25544 | Sterimol/B3: 5.27913 | |||
| Sterimol/B4: 5.68155 | Sterimol/L: 23.3814 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 801.184 | Positive charged surface: 504.436 | Negative charged surface: 296.749 | Volume: 440.5 | |||
| Hydrophobic surface: 315.904 | Hydrophilic surface: 485.28 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | 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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