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| SMILES: | OCC([NH3+])C(=O)NC(Cc1[nH+]c[nH]c1)C(=O)[O-] |
| InChI: | InChI=1/C9H14N4O4/c10-6(3-14)8(15)13-7(9(16)17)1-5-2-11-4-12-5/h2,4,6-7,14H,1,3,10H2,(H,11,12)(H,13,15)(H,16,17)/p+1/t6-,7-/m0/s1 |
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Potential Energy Epot(MMFF94)=4.41732 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 243.243 g/mol | logS: -0.04595 | SlogP: -4.79123 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0556457 | Sterimol/B1: 2.54632 | Sterimol/B2: 3.2184 | Sterimol/B3: 3.30171 | |||
| Sterimol/B4: 6.15877 | Sterimol/L: 13.2227 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 451.502 | Positive charged surface: 362.673 | Negative charged surface: 88.8289 | Volume: 214.125 | |||
| Hydrophobic surface: 152.391 | Hydrophilic surface: 299.111 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 3 | |||
| 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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