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IBS-ZINC02419847

 MMsINC code: MMs01858074
Type: Neutral
Formula: C19H15ClN4O
SMILES:   Clc1ccccc1C(=O)Nc1nn(c2nc3c(cc12)cccc3C)C
InChI:   InChI=1/C19H15ClN4O/c1-11-6-5-7-12-10-14-17(23-24(2)18(14)21-16(11)12)22-19(25)13-8-3-4-9-15(13)20/h3-10H,1-2H3,(H,22,23,25)

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Potential Energy
Epot(MMFF94)=97.1716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.809 g/mol  logS: -6.56322  SlogP: 4.69482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00429498  Sterimol/B1: 2.10461  Sterimol/B2: 2.51212  Sterimol/B3: 5.24212
  Sterimol/B4: 6.0128  Sterimol/L: 17.3298 
 
 Surface and Volume Properties
  Accessible surface: 591.879  Positive charged surface: 332.287  Negative charged surface: 248.585  Volume: 322.5
  Hydrophobic surface: 533.233  Hydrophilic surface: 58.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.