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PUBCHEM-ZINC00513015

 MMsINC code: MMs02696717
Type: Neutral
Formula: C14H11Cl2N3
SMILES:   Clc1cc(Cl)ccc1Nc1nc2c(n1C)cccc2
InChI:   InChI=1/C14H11Cl2N3/c1-19-13-5-3-2-4-12(13)18-14(19)17-11-7-6-9(15)8-10(11)16/h2-8H,1H3,(H,17,18)

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Potential Energy
Epot(MMFF94)=59.9978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.169 g/mol  logS: -5.38923  SlogP: 4.9829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00826407  Sterimol/B1: 2.03655  Sterimol/B2: 2.5365  Sterimol/B3: 2.64897
  Sterimol/B4: 7.25963  Sterimol/L: 15.0473 
 
 Surface and Volume Properties
  Accessible surface: 487.926  Positive charged surface: 232.014  Negative charged surface: 255.912  Volume: 255.625
  Hydrophobic surface: 460.646  Hydrophilic surface: 27.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.