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| SMILES: | O=C1NC(=O)C2N3N(C4C(C3c3ccccc3)C(=O)NC4=O)C(C12)c1ccccc1 |
| InChI: | InChI=1/C22H18N4O4/c27-19-13-15(11-7-3-1-4-8-11)25-18-14(20(28)24-22(18)30)16(12-9-5-2-6-10-12)26(25)17(13)21(29)23-19/h1-10,13-18H,(H,23,27,29)(H,24,28,30)/t13-,14-,15-,16+,17+,18+/m1/s1 |
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Potential Energy Epot(MMFF94)=111.642 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 402.41 g/mol | logS: -3.78824 | SlogP: 0.4886 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.196904 | Sterimol/B1: 2.44794 | Sterimol/B2: 4.10276 | Sterimol/B3: 4.18491 | |||
| Sterimol/B4: 8.32053 | Sterimol/L: 14.4798 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 568.699 | Positive charged surface: 322.725 | Negative charged surface: 245.974 | Volume: 349.125 | |||
| Hydrophobic surface: 358.597 | Hydrophilic surface: 210.102 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| 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.