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| SMILES: | O=C(N)C(NC(=O)C([NH3+])CC)Cc1[nH+]c[nH]c1 |
| InChI: | InChI=1/C10H17N5O2/c1-2-7(11)10(17)15-8(9(12)16)3-6-4-13-5-14-6/h4-5,7-8H,2-3,11H2,1H3,(H2,12,16)(H,13,14)(H,15,17)/p+2/t7-,8-/m0/s1 |
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Potential Energy Epot(MMFF94)=42.37 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 241.295 g/mol | logS: -0.79974 | SlogP: -2.63813 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.105594 | Sterimol/B1: 3.12684 | Sterimol/B2: 3.39834 | Sterimol/B3: 4.11022 | |||
| Sterimol/B4: 6.20698 | Sterimol/L: 12.7558 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 473.536 | Positive charged surface: 392.419 | Negative charged surface: 81.117 | Volume: 235.625 | |||
| Hydrophobic surface: 179.47 | Hydrophilic surface: 294.066 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 0 | 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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