 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | P1(OC(C(O)C2NC3C(N=C(NC3=O)N)N=C2)C(O)CO1)(O)=O |
| InChI: | InChI=1/C10H16N5O7P/c11-10-14-8-5(9(18)15-10)13-3(1-12-8)6(17)7-4(16)2-21-23(19,20)22-7/h1,3-8,13,16-17H,2H2,(H,19,20)(H3,11,14,15,18)/t3-,4-,5+,6+,7+,8-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=38.1024 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 349.24 g/mol | logS: 0.06095 | SlogP: -4.6644 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0711737 | Sterimol/B1: 3.25418 | Sterimol/B2: 3.69493 | Sterimol/B3: 5.05974 | |||
| Sterimol/B4: 5.28859 | Sterimol/L: 15.0499 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 502.017 | Positive charged surface: 348.792 | Negative charged surface: 153.226 | Volume: 265.875 | |||
| Hydrophobic surface: 148.437 | Hydrophilic surface: 353.58 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 10 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
|
