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| SMILES: | S1C(CCOP(=O)([O-])[O-])=C(N(Cc2cnc(nc2N)C)[CH-]1)C |
| InChI: | InChI=1/C12H18N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H2,13,14,15)(H2,17,18,19)/q-1/p-2 |
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Potential Energy Epot(MMFF94)=4.13623 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 343.324 g/mol | logS: -1.44089 | SlogP: -0.30159 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.101015 | Sterimol/B1: 2.85964 | Sterimol/B2: 3.03747 | Sterimol/B3: 4.84191 | |||
| Sterimol/B4: 6.27946 | Sterimol/L: 17.1279 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 545.882 | Positive charged surface: 270.827 | Negative charged surface: 275.055 | Volume: 288.875 | |||
| Hydrophobic surface: 279.622 | Hydrophilic surface: 266.26 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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