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OTAVA-ZINC04422692

 MMsINC code: MMs02583803
Type: Neutral
Formula: C18H16ClN5O2
SMILES:   Clc1ccccc1COc1ccccc1\C=N\NC1=NC(=O)NN=C1C
InChI:   InChI=1/C18H16ClN5O2/c1-12-17(21-18(25)24-22-12)23-20-10-13-6-3-5-9-16(13)26-11-14-7-2-4-8-15(14)19/h2-10H,11H2,1H3,(H2,21,23,24,25)/b20-10+

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Potential Energy
Epot(MMFF94)=118.028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.812 g/mol  logS: -5.34036  SlogP: 3.6065  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0064677  Sterimol/B1: 2.50467  Sterimol/B2: 2.53956  Sterimol/B3: 2.6966
  Sterimol/B4: 9.76454  Sterimol/L: 17.5906 
 
 Surface and Volume Properties
  Accessible surface: 629.785  Positive charged surface: 328.567  Negative charged surface: 301.218  Volume: 333.125
  Hydrophobic surface: 454.853  Hydrophilic surface: 174.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.