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| SMILES: | P(OC1C(O)C(OC1CO)n1c2N=C(NC(=O)c2nc1)N)(OCC1OC(N2C=CC(=O)NC2 =O)C(O)C1O)(=O)[O-] |
| InChI: | InChI=1/C19H24N7O13P/c20-18-23-14-9(15(32)24-18)21-5-26(14)17-12(31)13(6(3-27)37-17)39-40(34,35)36-4-7-10(29)11(30)16(38-7)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)=5.25172 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: 0.0999564 | Sterimol/B1: 3.48974 | Sterimol/B2: 3.65917 | Sterimol/B3: 5.69006 | |||
| Sterimol/B4: 9.3702 | Sterimol/L: 19.0144 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 793.715 | Positive charged surface: 480.104 | Negative charged surface: 313.611 | Volume: 448.125 | |||
| Hydrophobic surface: 272.026 | Hydrophilic surface: 521.689 | |||||
| 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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