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| SMILES: | OCC(NC(=O)c1cc2[nH]cnc2cc1)C(=O)Nc1cc2[nH]ncc2cc1 |
| InChI: | InChI=1/C18H16N6O3/c25-8-16(18(27)22-12-3-1-11-7-21-24-14(11)6-12)23-17(26)10-2-4-13-15(5-10)20-9-19-13/h1-7,9,16,25H,8H2,(H,19,20)(H,21,24)(H,22,27)(H,23,26)/t16-/m0/s1 |
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Potential Energy Epot(MMFF94)=99.3229 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 364.365 g/mol | logS: -4.02732 | SlogP: 1.1686 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.03173 | Sterimol/B1: 3.09319 | Sterimol/B2: 3.73333 | Sterimol/B3: 4.00316 | |||
| Sterimol/B4: 5.81972 | Sterimol/L: 19.8522 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 611.268 | Positive charged surface: 394.913 | Negative charged surface: 211.457 | Volume: 323.125 | |||
| Hydrophobic surface: 384.677 | Hydrophilic surface: 226.591 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 7 | 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.