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| SMILES: | O1C(C(=O)NCCNC(=O)N(N=O)C)C(O)C(O)C1n1c2N=CNC(=O)c2nc1 |
| InChI: | InChI=1/C14H18N8O7/c1-21(20-28)14(27)16-3-2-15-12(26)9-7(23)8(24)13(29-9)22-5-19-6-10(22)17-4-18-11(6)25/h4-5,7-9,13,23-24H,2-3H2,1H3,(H,15,26)(H,16,27)(H,17,18,25)/t7-,8+,9-,13-/m1/s1 |
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Potential Energy Epot(MMFF94)=104.999 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 410.347 g/mol | logS: -1.43698 | SlogP: -2.56 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0361707 | Sterimol/B1: 3.42706 | Sterimol/B2: 3.71482 | Sterimol/B3: 3.99401 | |||
| Sterimol/B4: 4.88295 | Sterimol/L: 20.9162 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 637.332 | Positive charged surface: 431.345 | Negative charged surface: 205.987 | Volume: 333.5 | |||
| Hydrophobic surface: 321.852 | Hydrophilic surface: 315.48 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 10 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.