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NCID-ZINC01658120

 MMsINC code: MMs02296119
Type: Neutral
Formula: C12H13ClN6O+2
SMILES:   ClC=1C(=O)N=C([n+]2ccn(c2)C)NC=1[n+]1ccn(c1)C
InChI:   InChI=1/C12H12ClN6O/c1-16-3-5-18(7-16)10-9(13)11(20)15-12(14-10)19-6-4-17(2)8-19/h3-8H,1-2H3/q+1/p+1

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Potential Energy
Epot(MMFF94)=35.4567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.73 g/mol  logS: -2.23253  SlogP: 0.1649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0294882  Sterimol/B1: 2.4986  Sterimol/B2: 3.55434  Sterimol/B3: 3.94377
  Sterimol/B4: 6.2626  Sterimol/L: 15.7961 
 
 Surface and Volume Properties
  Accessible surface: 507.886  Positive charged surface: 412.925  Negative charged surface: 94.9609  Volume: 259.125
  Hydrophobic surface: 272.449  Hydrophilic surface: 235.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 4
  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.