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ENAMINE-ZINC03331815

MMsINC code: MMs01377215

Type: Neutral
Formula: C19H15ClN6O2
SMILES:   Clc1ncccc1NC(=O)CN1C=Nc2n(ncc2C1=O)-c1ccccc1C
InChI:   InChI=1/C19H15ClN6O2/c1-12-5-2-3-7-15(12)26-18-13(9-23-26)19(28)25(11-22-18)10-16(27)24-14-6-4-8-21-17(14)20/h2-9,11H,10H2,1H3,(H,24,27)

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Potential Energy
Epot(MMFF94)=122.441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.822 g/mol  logS: -4.39122  SlogP: 2.98342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453755  Sterimol/B1: 3.14606  Sterimol/B2: 3.67413  Sterimol/B3: 4.0512
  Sterimol/B4: 6.66419  Sterimol/L: 18.2032 
 
 Surface and Volume Properties
  Accessible surface: 630.317  Positive charged surface: 359.864  Negative charged surface: 270.453  Volume: 347.125
  Hydrophobic surface: 500.198  Hydrophilic surface: 130.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.