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| SMILES: | O=C(\N=C(\Nc1nc(cc(n1)C)C)/NCCc1[nH+]c[nH]c1)c1cc(ccc1)C |
| InChI: | InChI=1/C20H23N7O/c1-13-5-4-6-16(9-13)18(28)26-19(22-8-7-17-11-21-12-23-17)27-20-24-14(2)10-15(3)25-20/h4-6,9-12H,7-8H2,1-3H3,(H,21,23)(H2,22,24,25,26,27,28)/p+1 |
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Potential Energy Epot(MMFF94)=8.12455 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 378.46 g/mol | logS: -4.84559 | SlogP: 1.98463 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0282302 | Sterimol/B1: 2.19728 | Sterimol/B2: 3.3099 | Sterimol/B3: 3.69409 | |||
| Sterimol/B4: 12.642 | Sterimol/L: 17.4203 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 704.256 | Positive charged surface: 514.002 | Negative charged surface: 190.254 | Volume: 375 | |||
| Hydrophobic surface: 507.458 | Hydrophilic surface: 196.798 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 2 | |||
| 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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