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| SMILES: | O=C1NC(=Nc2ncc(nc12)CCCNc1ccc(cc1)C(O)=O)N |
| InChI: | InChI=1/C16H16N6O3/c17-16-21-13-12(14(23)22-16)20-11(8-19-13)2-1-7-18-10-5-3-9(4-6-10)15(24)25/h3-6,8,18H,1-2,7H2,(H,24,25)(H3,17,19,21,22,23) |
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Potential Energy Epot(MMFF94)=56.824 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 340.343 g/mol | logS: -2.03648 | SlogP: 0.90907 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0184392 | Sterimol/B1: 2.20867 | Sterimol/B2: 2.37466 | Sterimol/B3: 3.90074 | |||
| Sterimol/B4: 6.06515 | Sterimol/L: 20.8242 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 593.528 | Positive charged surface: 390.789 | Negative charged surface: 202.739 | Volume: 305 | |||
| Hydrophobic surface: 268.081 | Hydrophilic surface: 325.447 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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Ions/Tautomers related molecules
