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LOPAC-ZINC04475064

 MMsINC code: MMs02126224
Type: Neutral
Formula: C10H12N5O5PS
SMILES:   S=P1(OC2C(OC(n3c4ncnc(N)c4nc3)C2O)CO1)O
InChI:   InChI=1/C10H12N5O5PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(19-10)1-18-21(17,22)20-7/h2-4,6-7,10,16H,1H2,(H,17,22)(H2,11,12,13)/t4-,6+,7-,10-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.5099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.276 g/mol  logS: -2.7001  SlogP: -0.6055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0827559  Sterimol/B1: 2.47164  Sterimol/B2: 3.37551  Sterimol/B3: 4.90552
  Sterimol/B4: 5.4834  Sterimol/L: 15.4307 
 
 Surface and Volume Properties
  Accessible surface: 499.223  Positive charged surface: 315.724  Negative charged surface: 183.499  Volume: 260.625
  Hydrophobic surface: 155.645  Hydrophilic surface: 343.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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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Ions/Tautomers related molecules


MMs02126225
LOPAC-ZINC04475064