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| SMILES: | O=C(NC(CCCNC(=[NH2+])N)C(=O)[O-])C(N)Cc1[nH+]c[nH]c1 |
| InChI: | InChI=1/C12H21N7O3/c13-8(4-7-5-16-6-18-7)10(20)19-9(11(21)22)2-1-3-17-12(14)15/h5-6,8-9H,1-4,13H2,(H,16,18)(H,19,20)(H,21,22)(H4,14,15,17)/p+1/t8-,9-/m0/s1 |
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Potential Energy Epot(MMFF94)=-59.3053 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 312.354 g/mol | logS: -0.97257 | SlogP: -5.62313 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.117653 | Sterimol/B1: 2.26729 | Sterimol/B2: 4.39086 | Sterimol/B3: 5.67997 | |||
| Sterimol/B4: 6.3775 | Sterimol/L: 15.4433 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 565.559 | Positive charged surface: 453.571 | Negative charged surface: 111.988 | Volume: 290.125 | |||
| Hydrophobic surface: 182.215 | Hydrophilic surface: 383.344 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 5 | |||
| 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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