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| SMILES: | OC(=O)C(NC1=NC=NC2=NC=NC12)CCC(O)=O |
| InChI: | InChI=1/C10H11N5O4/c16-6(17)2-1-5(10(18)19)15-9-7-8(12-3-11-7)13-4-14-9/h3-5,7H,1-2H2,(H,16,17)(H,18,19)(H,11,12,13,14,15)/t5-,7-/m1/s1 |
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Potential Energy Epot(MMFF94)=36.3476 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 265.229 g/mol | logS: -1.46973 | SlogP: -0.8566 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.11971 | Sterimol/B1: 2.55665 | Sterimol/B2: 2.59974 | Sterimol/B3: 4.10429 | |||
| Sterimol/B4: 8.17958 | Sterimol/L: 12.0078 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 462.989 | Positive charged surface: 312.516 | Negative charged surface: 150.473 | Volume: 221.125 | |||
| Hydrophobic surface: 131.423 | Hydrophilic surface: 331.566 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 8 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules
