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ASINEX-ZINC04560021

 MMsINC code: MMs00352411
Type: Neutral
Formula: C12H13Cl2N5O2
SMILES:   Clc1cc(Nc2nc(nc(Cl)n2)NCCO)c(OC)cc1
InChI:   InChI=1/C12H13Cl2N5O2/c1-21-9-3-2-7(13)6-8(9)16-12-18-10(14)17-11(19-12)15-4-5-20/h2-3,6,20H,4-5H2,1H3,(H2,15,16,17,18,19)

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Potential Energy
Epot(MMFF94)=-0.0196764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.175 g/mol  logS: -4.98862  SlogP: 2.3348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199055  Sterimol/B1: 2.55322  Sterimol/B2: 3.11461  Sterimol/B3: 3.14755
  Sterimol/B4: 8.55599  Sterimol/L: 15.6439 
 
 Surface and Volume Properties
  Accessible surface: 556.266  Positive charged surface: 337.983  Negative charged surface: 218.283  Volume: 274.625
  Hydrophobic surface: 398.106  Hydrophilic surface: 158.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.