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| SMILES: | P1(OC2C(OC(n3c4ncnc(N)c4nc3N)C2O)CO1)(=O)[O-] |
| InChI: | InChI=1/C10H13N6O6P/c11-7-4-8(14-2-13-7)16(10(12)15-4)9-5(17)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,17H,1H2,(H2,12,15)(H,18,19)(H2,11,13,14)/p-1/t3-,5+,6-,9-/m0/s1 |
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Potential Energy Epot(MMFF94)=16.5537 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 343.216 g/mol | logS: -1.84096 | SlogP: -2.8419 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0944482 | Sterimol/B1: 2.47582 | Sterimol/B2: 3.27474 | Sterimol/B3: 4.18914 | |||
| Sterimol/B4: 6.39152 | Sterimol/L: 15.3993 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 491.158 | Positive charged surface: 315.531 | Negative charged surface: 175.627 | Volume: 255 | |||
| Hydrophobic surface: 121.442 | Hydrophilic surface: 369.716 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 7 | Acid groups: 2 | 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: 1 | ||||
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