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| SMILES: | P1(OC2C(OC(n3c4ncnc(N)c4nc3)C2OC(=O)c2ccccc2N)CO1)(=O)[O-] |
| InChI: | InChI=1/C17H17N6O7P/c18-9-4-2-1-3-8(9)17(24)29-13-12-10(5-27-31(25,26)30-12)28-16(13)23-7-22-11-14(19)20-6-21-15(11)23/h1-4,6-7,10,12-13,16H,5,18H2,(H,25,26)(H2,19,20,21)/p-1/t10-,12-,13+,16+/m1/s1 |
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Potential Energy Epot(MMFF94)=52.0952 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 447.324 g/mol | logS: -3.61783 | SlogP: -0.9772 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.103174 | Sterimol/B1: 2.36754 | Sterimol/B2: 3.26741 | Sterimol/B3: 4.19682 | |||
| Sterimol/B4: 11.278 | Sterimol/L: 13.845 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 627.857 | Positive charged surface: 380.593 | Negative charged surface: 247.264 | Volume: 355.75 | |||
| Hydrophobic surface: 304.346 | Hydrophilic surface: 323.511 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 7 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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