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| SMILES: | O=C1N=C(NC=2NCC(NC1=2)CCNc1ccc(cc1)C(=O)[O-])N |
| InChI: | InChI=1/C15H18N6O3/c16-15-20-12-11(13(22)21-15)19-10(7-18-12)5-6-17-9-3-1-8(2-4-9)14(23)24/h1-4,10,17,19H,5-7H2,(H,23,24)(H4,16,18,20,21,22)/p-1/t10-/m0/s1 |
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Potential Energy Epot(MMFF94)=56.2689 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 329.34 g/mol | logS: -2.73926 | SlogP: -1.9729 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0955187 | Sterimol/B1: 2.61993 | Sterimol/B2: 4.98084 | Sterimol/B3: 5.0396 | |||
| Sterimol/B4: 5.32321 | Sterimol/L: 16.6443 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 562.261 | Positive charged surface: 365.109 | Negative charged surface: 197.152 | Volume: 296.5 | |||
| Hydrophobic surface: 237.694 | Hydrophilic surface: 324.567 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 2 | Acid groups: 2 | 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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