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| SMILES: | P(OCC1OC(n2cnc(C(=O)N)c2NC=O)C(O)C1O)(=O)([O-])[O-] |
| InChI: | InChI=1/C10H15N4O9P/c11-8(18)5-9(13-3-15)14(2-12-5)10-7(17)6(16)4(23-10)1-22-24(19,20)21/h2-4,6-7,10,16-17H,1H2,(H2,11,18)(H,13,15)(H2,19,20,21)/p-2/t4-,6+,7-,10+/m0/s1 |
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Potential Energy Epot(MMFF94)=51.6969 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 364.207 g/mol | logS: -0.19299 | SlogP: -4.9599 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.151346 | Sterimol/B1: 2.31369 | Sterimol/B2: 4.72802 | Sterimol/B3: 4.92277 | |||
| Sterimol/B4: 6.8681 | Sterimol/L: 15.9671 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 526.381 | Positive charged surface: 285.289 | Negative charged surface: 241.092 | Volume: 270.5 | |||
| Hydrophobic surface: 125.8 | Hydrophilic surface: 400.581 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 7 | Acid groups: 3 | 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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