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| SMILES: | P(OC1C(O)C(OC1n1nnc2c1NC(=NC2=O)N)CO)(=O)([O-])[O-] |
| InChI: | InChI=1/C9H13N6O8P/c10-9-11-6-3(7(18)12-9)13-14-15(6)8-5(23-24(19,20)21)4(17)2(1-16)22-8/h2,4-5,8,16-17H,1H2,(H2,19,20,21)(H3,10,11,12,18)/p-2/t2-,4+,5-,8+/m0/s1 |
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Potential Energy Epot(MMFF94)=-22.0359 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 362.195 g/mol | logS: 0.05164 | SlogP: -5.3517 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0757385 | Sterimol/B1: 2.38829 | Sterimol/B2: 4.23785 | Sterimol/B3: 4.46905 | |||
| Sterimol/B4: 5.74627 | Sterimol/L: 12.6412 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 469.563 | Positive charged surface: 218.291 | Negative charged surface: 251.272 | Volume: 251.5 | |||
| Hydrophobic surface: 114.496 | Hydrophilic surface: 355.067 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 8 | 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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