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IFLAB-ZINC04479088

 MMsINC code: MMs02052567
Type: Neutral
Formula: C19H14Cl2N4O
SMILES:   Clc1cc(Cl)ccc1CN1C=Nc2n(ncc2C1=O)-c1ccccc1C
InChI:   InChI=1/C19H14Cl2N4O/c1-12-4-2-3-5-17(12)25-18-15(9-23-25)19(26)24(11-22-18)10-13-6-7-14(20)8-16(13)21/h2-9,11H,10H2,1H3

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Potential Energy
Epot(MMFF94)=88.7447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.254 g/mol  logS: -5.84386  SlogP: 5.06972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131385  Sterimol/B1: 2.57272  Sterimol/B2: 4.10661  Sterimol/B3: 5.02728
  Sterimol/B4: 6.79317  Sterimol/L: 16.3856 
 
 Surface and Volume Properties
  Accessible surface: 595.273  Positive charged surface: 291.271  Negative charged surface: 304.002  Volume: 337.125
  Hydrophobic surface: 523.472  Hydrophilic surface: 71.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.