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| SMILES: | OC1C(NCc2c3c([nH]c2)nc(nc3O)N)C=CC1O |
| InChI: | InChI=1/C12H15N5O3/c13-12-16-10-8(11(20)17-12)5(4-15-10)3-14-6-1-2-7(18)9(6)19/h1-2,4,6-7,9,14,18-19H,3H2,(H4,13,15,16,17,20)/t6-,7+,9-/m1/s1 |
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Potential Energy Epot(MMFF94)=29.7316 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 277.284 g/mol | logS: -2.07671 | SlogP: -0.7381 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0703822 | Sterimol/B1: 2.38659 | Sterimol/B2: 2.88597 | Sterimol/B3: 3.84887 | |||
| Sterimol/B4: 6.18646 | Sterimol/L: 15.1822 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 488.453 | Positive charged surface: 345.575 | Negative charged surface: 138.702 | Volume: 245.75 | |||
| Hydrophobic surface: 146.714 | Hydrophilic surface: 341.739 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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Ions/Tautomers related molecules
