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NCID-ZINC05462310

 MMsINC code: MMs02464206
Type: Ionized
Formula: C12H14N3O7PS-2
SMILES:   S(C)c1ncnc2n(ccc12)C1OC(COP(=O)([O-])[O-])C(O)C1O
InChI:   InChI=1/C12H16N3O7PS/c1-24-11-6-2-3-15(10(6)13-5-14-11)12-9(17)8(16)7(22-12)4-21-23(18,19)20/h2-3,5,7-9,12,16-17H,4H2,1H3,(H2,18,19,20)/p-2/t7-,8+,9-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=46.7367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.298 g/mol  logS: -2.53658  SlogP: -2.357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398923  Sterimol/B1: 3.22566  Sterimol/B2: 3.39824  Sterimol/B3: 4.27234
  Sterimol/B4: 5.33454  Sterimol/L: 17.5432 
 
 Surface and Volume Properties
  Accessible surface: 563.341  Positive charged surface: 283.564  Negative charged surface: 275.057  Volume: 291.5
  Hydrophobic surface: 245.721  Hydrophilic surface: 317.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 3  Basic groups: 0
  Chiral centers: 4
 
 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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MMs02464205
NCID-ZINC05462310