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| SMILES: | P(OC1C(O)C(OC1CO)N1C=CC(=O)NC1=O)(OCC1OC(n2c3N=C(NC(=O)c3nc2 )N)C(O)C1O)(=O)[O-] |
| InChI: | InChI=1/C19H24N7O13P/c20-18-23-14-9(15(32)24-18)21-5-26(14)16-11(30)10(29)7(38-16)4-36-40(34,35)39-13-6(3-27)37-17(12(13)31)25-2-1-8(28)22-19(25)33/h1-2,5-7,10-13,16-17,27,29-31H,3-4H2,(H,34,35)(H,22,28,33)(H3,20,23,24,32)/p-1/t6-,7+,10-,11-,12-,13+,16+,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=-5.60776 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 588.403 g/mol | logS: -1.35359 | SlogP: -5.769 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.122675 | Sterimol/B1: 3.38411 | Sterimol/B2: 3.88365 | Sterimol/B3: 6.10411 | |||
| Sterimol/B4: 9.0626 | Sterimol/L: 18.9961 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 775.992 | Positive charged surface: 463.859 | Negative charged surface: 312.133 | Volume: 446 | |||
| Hydrophobic surface: 252.54 | Hydrophilic surface: 523.452 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 13 | 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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