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IBS-ZINC00551555

 MMsINC code: MMs01754260
Type: Neutral
Formula: C15H12ClN3O
SMILES:   Clc1cc2c([nH]c(C(=O)NN)c2-c2ccccc2)cc1
InChI:   InChI=1/C15H12ClN3O/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)14(18-12)15(20)19-17/h1-8,18H,17H2,(H,19,20)

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Potential Energy
Epot(MMFF94)=76.3162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.734 g/mol  logS: -5.22042  SlogP: 3.0918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0900991  Sterimol/B1: 2.55253  Sterimol/B2: 3.40197  Sterimol/B3: 3.4046
  Sterimol/B4: 9.2319  Sterimol/L: 12.4063 
 
 Surface and Volume Properties
  Accessible surface: 501.039  Positive charged surface: 249.543  Negative charged surface: 246.811  Volume: 257.875
  Hydrophobic surface: 361.443  Hydrophilic surface: 139.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.