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| SMILES: | P1(OC2C(OC(n3cnc(C(=O)N)c3N)C2O)CO1)(=O)[O-] |
| InChI: | InChI=1/C9H13N4O7P/c10-7-4(8(11)15)12-2-13(7)9-5(14)6-3(19-9)1-18-21(16,17)20-6/h2-3,5-6,9,14H,1,10H2,(H2,11,15)(H,16,17)/p-1/t3-,5-,6-,9+/m0/s1 |
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Potential Energy Epot(MMFF94)=28.4924 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 319.19 g/mol | logS: -0.44054 | SlogP: -3.2684 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0852064 | Sterimol/B1: 2.262 | Sterimol/B2: 3.64235 | Sterimol/B3: 3.82721 | |||
| Sterimol/B4: 5.31123 | Sterimol/L: 15.6253 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 471.283 | Positive charged surface: 283.541 | Negative charged surface: 187.742 | Volume: 237.625 | |||
| Hydrophobic surface: 145.623 | Hydrophilic surface: 325.66 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | 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: 1 | ||||
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