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| SMILES: | P(OC1C(O)C(OC1CO)N1C=CC(=NC1=O)N)(OCC1OC(N2C=CC(=O)NC2=O)C(O )C1O)(=O)[O-] |
| InChI: | InChI=1/C18H24N5O13P/c19-9-1-3-22(17(29)20-9)16-13(28)14(7(5-24)34-16)36-37(31,32)33-6-8-11(26)12(27)15(35-8)23-4-2-10(25)21-18(23)30/h1-4,7-8,11-16,24,26-28H,5-6H2,(H,31,32)(H2,19,20,29)(H,21,25,30)/p-1/t7-,8+,11-,12-,13-,14+,15+,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=-4.41754 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 548.378 g/mol | logS: -0.76034 | SlogP: -5.3168 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0829725 | Sterimol/B1: 3.9206 | Sterimol/B2: 4.41591 | Sterimol/B3: 5.30154 | |||
| Sterimol/B4: 7.87718 | Sterimol/L: 16.6309 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 757.195 | Positive charged surface: 440.553 | Negative charged surface: 316.643 | Volume: 420.5 | |||
| Hydrophobic surface: 297.563 | Hydrophilic surface: 459.632 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 12 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 3 | Oprea's lead like rule: 0 | ||||
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