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| SMILES: | P(OCC1OC(n2c3N=C(NC(=O)c3nc2)N)C([O-])C1O)(=O)([O-])[O-] |
| InChI: | InChI=1/C10H13N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16H,1H2,(H2,19,20,21)(H3,11,13,14,18)/q-1/p-2/t3-,5+,6+,9+/m0/s1 |
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Potential Energy Epot(MMFF94)=26.8989 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 360.199 g/mol | logS: -0.6678 | SlogP: -4.4993 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.105508 | Sterimol/B1: 2.37693 | Sterimol/B2: 3.5945 | Sterimol/B3: 4.77017 | |||
| Sterimol/B4: 6.08798 | Sterimol/L: 15.4134 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 530.331 | Positive charged surface: 261.476 | Negative charged surface: 268.855 | Volume: 262.125 | |||
| Hydrophobic surface: 136.165 | Hydrophilic surface: 394.166 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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