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PUBCHEM-ZINC00017139

 MMsINC code: MMs02626685
Type: Neutral
Formula: C13H12ClN5
SMILES:   Clc1cc2c(N=C(NC)CN=C2c2cn[nH]c2)cc1
InChI:   InChI=1/C13H12ClN5/c1-15-12-7-16-13(8-5-17-18-6-8)10-4-9(14)2-3-11(10)19-12/h2-6H,7H2,1H3,(H,15,19)(H,17,18)

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Potential Energy
Epot(MMFF94)=84.0619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.727 g/mol  logS: -3.16849  SlogP: 2.1635  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114671  Sterimol/B1: 2.41502  Sterimol/B2: 3.83247  Sterimol/B3: 4.73886
  Sterimol/B4: 7.15858  Sterimol/L: 12.4724 
 
 Surface and Volume Properties
  Accessible surface: 476.993  Positive charged surface: 297.113  Negative charged surface: 179.88  Volume: 244.375
  Hydrophobic surface: 344.933  Hydrophilic surface: 132.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.