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MAYBRIDGE-ZINC00158730

 MMsINC code: MMs02143616
Type: Neutral
Formula: C12H7Cl2N3O
SMILES:   Clc1cc2N(c3ccncc3)C(=O)Nc2cc1Cl
InChI:   InChI=1/C12H7Cl2N3O/c13-8-5-10-11(6-9(8)14)17(12(18)16-10)7-1-3-15-4-2-7/h1-6H,(H,16,18)

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Potential Energy
Epot(MMFF94)=68.8062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.114 g/mol  logS: -3.53486  SlogP: 4.072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0978486  Sterimol/B1: 2.30102  Sterimol/B2: 4.31696  Sterimol/B3: 4.74128
  Sterimol/B4: 5.35945  Sterimol/L: 13.1913 
 
 Surface and Volume Properties
  Accessible surface: 448.23  Positive charged surface: 223.669  Negative charged surface: 224.562  Volume: 226.5
  Hydrophobic surface: 358.589  Hydrophilic surface: 89.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.