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| SMILES: | O=C(N1N=C(C(NC(Cc2nc[nH]c2)C(=O)[O-])C1)c1ccc(N(C)C)cc1)C |
| InChI: | InChI=1/C19H24N6O3/c1-12(26)25-10-17(22-16(19(27)28)8-14-9-20-11-21-14)18(23-25)13-4-6-15(7-5-13)24(2)3/h4-7,9,11,16-17,22H,8,10H2,1-3H3,(H,20,21)(H,27,28)/p-1/t16-,17-/m1/s1 |
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Potential Energy Epot(MMFF94)=103.482 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 383.432 g/mol | logS: -2.65641 | SlogP: -0.63873 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0843423 | Sterimol/B1: 2.11557 | Sterimol/B2: 2.69806 | Sterimol/B3: 4.44228 | |||
| Sterimol/B4: 11.2178 | Sterimol/L: 14.9849 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 624.835 | Positive charged surface: 433.761 | Negative charged surface: 191.074 | Volume: 365.25 | |||
| Hydrophobic surface: 432.827 | Hydrophilic surface: 192.008 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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