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| SMILES: | O=C(Nc1cc([nH]c1)C(=O)Nc1cc(n(c1)C)C(=O)NCCC(=[NH2+])N)C1N=C (N)CC1 |
| InChI: | InChI=1/C19H25N9O3/c1-28-9-11(7-14(28)19(31)23-5-4-15(20)21)26-18(30)13-6-10(8-24-13)25-17(29)12-2-3-16(22)27-12/h6-9,12,24H,2-5H2,1H3,(H3,20,21)(H2,22,27)(H,23,31)(H,25,29)(H,26,30)/p+1/t12-/m1/s1 |
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Potential Energy Epot(MMFF94)=-18.052 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 428.477 g/mol | logS: -1.73209 | SlogP: -1.341 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0178186 | Sterimol/B1: 2.98507 | Sterimol/B2: 3.53702 | Sterimol/B3: 3.74588 | |||
| Sterimol/B4: 7.29106 | Sterimol/L: 23.1481 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 744.392 | Positive charged surface: 548.759 | Negative charged surface: 195.634 | Volume: 394.75 | |||
| Hydrophobic surface: 363.976 | Hydrophilic surface: 380.416 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 2 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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