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| SMILES: | O=C(N)C(NC(=O)C([NH3+])CCCNC(=[NH2+])N)Cc1[nH+]c[nH]c1 |
| InChI: | InChI=1/C12H22N8O2/c13-8(2-1-3-18-12(15)16)11(22)20-9(10(14)21)4-7-5-17-6-19-7/h5-6,8-9H,1-4,13H2,(H2,14,21)(H,17,19)(H,20,22)(H4,15,16,18)/p+3/t8-,9-/m0/s1 |
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Potential Energy Epot(MMFF94)=-15.8992 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 313.386 g/mol | logS: -0.97045 | SlogP: -5.60453 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0560208 | Sterimol/B1: 2.3939 | Sterimol/B2: 3.24874 | Sterimol/B3: 5.11956 | |||
| Sterimol/B4: 6.93335 | Sterimol/L: 17.3312 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 592.39 | Positive charged surface: 511.551 | Negative charged surface: 80.8384 | Volume: 301.125 | |||
| Hydrophobic surface: 173.092 | Hydrophilic surface: 419.298 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 6 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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