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| SMILES: | O=C(N)C(NC(=O)C([NH3+])Cc1nc[nH]c1)Cc1ccccc1 |
| InChI: | InChI=1/C15H19N5O2/c16-12(7-11-8-18-9-19-11)15(22)20-13(14(17)21)6-10-4-2-1-3-5-10/h1-5,8-9,12-13H,6-7,16H2,(H2,17,21)(H,18,19)(H,20,22)/p+1/t12-,13-/m0/s1 |
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Potential Energy Epot(MMFF94)=34.112 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 302.358 g/mol | logS: -2.12452 | SlogP: -1.22456 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.112014 | Sterimol/B1: 2.44198 | Sterimol/B2: 3.5792 | Sterimol/B3: 4.04448 | |||
| Sterimol/B4: 9.61581 | Sterimol/L: 14.1832 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 534.169 | Positive charged surface: 381.809 | Negative charged surface: 152.36 | Volume: 295.125 | |||
| Hydrophobic surface: 329.126 | Hydrophilic surface: 205.043 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| 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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