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PUBCHEM-ZINC00355677

 MMsINC code: MMs02661728
Type: Neutral
Formula: C16H14Cl2N4O
SMILES:   Clc1cc(NC(=O)Nc2nc3c(n2CC)cccc3)ccc1Cl
InChI:   InChI=1/C16H14Cl2N4O/c1-2-22-14-6-4-3-5-13(14)20-15(22)21-16(23)19-10-7-8-11(17)12(18)9-10/h3-9H,2H2,1H3,(H2,19,20,21,23)

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Potential Energy
Epot(MMFF94)=48.762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.221 g/mol  logS: -5.96329  SlogP: 5.2734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0239563  Sterimol/B1: 2.5267  Sterimol/B2: 2.60326  Sterimol/B3: 3.41692
  Sterimol/B4: 8.04557  Sterimol/L: 17.4617 
 
 Surface and Volume Properties
  Accessible surface: 578.894  Positive charged surface: 288.758  Negative charged surface: 290.136  Volume: 300.5
  Hydrophobic surface: 473.778  Hydrophilic surface: 105.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.