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PUBCHEM-ZINC05330495

 MMsINC code: MMs03241198
Type: Neutral
Formula: C14H14ClN3O3
SMILES:   Clc1ccc(N=Nc2nc(C)c(O)c(CO)c2CO)cc1
InChI:   InChI=1/C14H14ClN3O3/c1-8-13(21)11(6-19)12(7-20)14(16-8)18-17-10-4-2-9(15)3-5-10/h2-5,19-21H,6-7H2,1H3/b18-17+

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Potential Energy
Epot(MMFF94)=74.9369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.737 g/mol  logS: -2.55857  SlogP: 3.68182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0208936  Sterimol/B1: 2.00109  Sterimol/B2: 2.48914  Sterimol/B3: 2.778
  Sterimol/B4: 8.36394  Sterimol/L: 15.733 
 
 Surface and Volume Properties
  Accessible surface: 537.83  Positive charged surface: 313.416  Negative charged surface: 224.413  Volume: 270.875
  Hydrophobic surface: 372.96  Hydrophilic surface: 164.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: no related molecules available.