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MAYBRIDGE-ZINC00112122

 MMsINC code: MMs02133659
Type: Neutral
Formula: C13H12ClN3O3
SMILES:   Clc1cc(ccc1)C(=O)NNC(=O)c1c(noc1C)C
InChI:   InChI=1/C13H12ClN3O3/c1-7-11(8(2)20-17-7)13(19)16-15-12(18)9-4-3-5-10(14)6-9/h3-6H,1-2H3,(H,15,18)(H,16,19)

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Potential Energy
Epot(MMFF94)=74.5044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.71 g/mol  logS: -3.59082  SlogP: 2.01964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0911754  Sterimol/B1: 2.04546  Sterimol/B2: 3.98274  Sterimol/B3: 4.98299
  Sterimol/B4: 7.20242  Sterimol/L: 15.2823 
 
 Surface and Volume Properties
  Accessible surface: 524.65  Positive charged surface: 227.024  Negative charged surface: 297.626  Volume: 254.375
  Hydrophobic surface: 409.511  Hydrophilic surface: 115.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.