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| SMILES: | Brc1cc(cc(Br)c1NCc1nc2c(nc1)N=C(NC2=O)N)C(=O)NC(CCC(=O)[O-]) C(=O)[O-] |
| InChI: | InChI=1/C19H17Br2N7O6/c20-9-3-7(16(31)26-11(18(33)34)1-2-12(29)30)4-10(21)13(9)23-5-8-6-24-15-14(25-8)17(32)28-19(22)27-15/h3-4,6,11,23H,1-2,5H2,(H,26,31)(H,29,30)(H,33,34)(H3,22,24,27,28,32)/p-2/t11-/m0/s1 |
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Potential Energy Epot(MMFF94)=97.4486 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 597.18 g/mol | logS: -4.72702 | SlogP: -1.0519 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0502272 | Sterimol/B1: 3.10432 | Sterimol/B2: 3.36652 | Sterimol/B3: 6.32183 | |||
| Sterimol/B4: 6.57673 | Sterimol/L: 20.9511 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 752.103 | Positive charged surface: 334.759 | Negative charged surface: 417.345 | Volume: 424.75 | |||
| Hydrophobic surface: 316.719 | Hydrophilic surface: 435.384 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 4 | Basic groups: 0 | |||
| 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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