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| SMILES: | O=C1NC(=Nc2ncc(nc12)CNc1ccc(cc1)C(=O)NC(CC(=O)[O-])C(=O)[O-] )N |
| InChI: | InChI=1/C18H17N7O6/c19-18-24-14-13(16(29)25-18)22-10(7-21-14)6-20-9-3-1-8(2-4-9)15(28)23-11(17(30)31)5-12(26)27/h1-4,7,11,20H,5-6H2,(H,23,28)(H,26,27)(H,30,31)(H3,19,21,24,25,29)/p-2/t11-/m0/s1 |
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Potential Energy Epot(MMFF94)=80.402 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 425.361 g/mol | logS: -2.34447 | SlogP: -2.967 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0402995 | Sterimol/B1: 2.48467 | Sterimol/B2: 3.27184 | Sterimol/B3: 5.53599 | |||
| Sterimol/B4: 5.68698 | Sterimol/L: 21.2694 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 678.033 | Positive charged surface: 371.303 | Negative charged surface: 306.73 | Volume: 358.5 | |||
| Hydrophobic surface: 233.46 | Hydrophilic surface: 444.573 | |||||
| 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: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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