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| SMILES: | IC1N(C2OC(COP(=O)([O-])[O-])C(O)C2)C(=O)N=C(N)C1 |
| InChI: | InChI=1/C9H15IN3O7P/c10-6-2-7(11)12-9(15)13(6)8-1-4(14)5(20-8)3-19-21(16,17)18/h4-6,8,14H,1-3H2,(H2,11,12,15)(H2,16,17,18)/p-2/t4-,5+,6-,8-/m0/s1 |
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Potential Energy Epot(MMFF94)=-20.8699 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 433.095 g/mol | logS: -1.70569 | SlogP: -2.3987 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0869515 | Sterimol/B1: 2.48917 | Sterimol/B2: 3.41428 | Sterimol/B3: 4.74713 | |||
| Sterimol/B4: 8.00809 | Sterimol/L: 14.2678 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 518.8 | Positive charged surface: 237.44 | Negative charged surface: 281.36 | Volume: 269.875 | |||
| Hydrophobic surface: 204.763 | Hydrophilic surface: 314.037 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | 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: 0 | Oprea's lead like rule: 1 | ||||
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