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PUBCHEM-ZINC04481446

 MMsINC code: MMs03125345
Type: Neutral
Formula: C10H13ClN3O6P
SMILES:   ClCC(=O)N\N=C/c1c(O)c(ncc1COP(O)(O)=O)C
InChI:   InChI=1/C10H13ClN3O6P/c1-6-10(16)8(4-13-14-9(15)2-11)7(3-12-6)5-20-21(17,18)19/h3-4,16H,2,5H2,1H3,(H,14,15)(H2,17,18,19)/b13-4-

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Potential Energy
Epot(MMFF94)=17.9543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.656 g/mol  logS: -0.78743  SlogP: -0.40998  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.112287  Sterimol/B1: 2.24104  Sterimol/B2: 3.3231  Sterimol/B3: 4.24499
  Sterimol/B4: 8.8717  Sterimol/L: 15.1303 
 
 Surface and Volume Properties
  Accessible surface: 541.642  Positive charged surface: 291.514  Negative charged surface: 250.129  Volume: 265.125
  Hydrophobic surface: 214.488  Hydrophilic surface: 327.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03125346
PUBCHEM-ZINC04481446