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| SMILES: | Oc1c2c(nc3c1cccc3)c(ccc2)C(=O)NC(CCCN=C(N)N)C(O)=O |
| InChI: | InChI=1/C20H21N5O4/c21-20(22)23-10-4-9-15(19(28)29)25-18(27)13-7-3-6-12-16(13)24-14-8-2-1-5-11(14)17(12)26/h1-3,5-8,15H,4,9-10H2,(H,24,26)(H,25,27)(H,28,29)(H4,21,22,23)/t15-/m0/s1 |
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Potential Energy Epot(MMFF94)=71.7175 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 395.419 g/mol | logS: -4.3242 | SlogP: 1.3302 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.103051 | Sterimol/B1: 2.93761 | Sterimol/B2: 5.33895 | Sterimol/B3: 5.65607 | |||
| Sterimol/B4: 6.21671 | Sterimol/L: 17.4606 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 672.759 | Positive charged surface: 426.562 | Negative charged surface: 235.816 | Volume: 362.75 | |||
| Hydrophobic surface: 358.132 | Hydrophilic surface: 314.627 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 6 | Acid groups: 0 | 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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Ions/Tautomers related molecules: no related molecules available.