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| SMILES: | O=C(Nc1cc2c(cc1)cccc2)C(N)CCCNC(N)=N |
| InChI: | InChI=1/C16H21N5O/c17-14(6-3-9-20-16(18)19)15(22)21-13-8-7-11-4-1-2-5-12(11)10-13/h1-2,4-5,7-8,10,14H,3,6,9,17H2,(H,21,22)(H4,18,19,20)/t14-/m0/s1 |
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Potential Energy Epot(MMFF94)=35.6224 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 299.378 g/mol | logS: -3.88029 | SlogP: 1.36887 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0603836 | Sterimol/B1: 3.03805 | Sterimol/B2: 3.51331 | Sterimol/B3: 4.07441 | |||
| Sterimol/B4: 5.33141 | Sterimol/L: 19.6378 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 587.775 | Positive charged surface: 379.669 | Negative charged surface: 196.623 | Volume: 298 | |||
| Hydrophobic surface: 350.696 | Hydrophilic surface: 237.079 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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