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PUBCHEM-ZINC05613890

 MMsINC code: MMs03324716
Type: Neutral
Formula: C14H9Cl2N3O
SMILES:   Clc1ccc(cc1)C(=O)Nc1n[nH]c2c1ccc(Cl)c2
InChI:   InChI=1/C14H9Cl2N3O/c15-9-3-1-8(2-4-9)14(20)17-13-11-6-5-10(16)7-12(11)18-19-13/h1-7H,(H2,17,18,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.6765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.152 g/mol  logS: -5.41743  SlogP: 4.122  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.23565e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09873  Sterimol/B3: 3.11253
  Sterimol/B4: 5.52238  Sterimol/L: 17.5166 
 
 Surface and Volume Properties
  Accessible surface: 499.395  Positive charged surface: 193.411  Negative charged surface: 300.345  Volume: 255.125
  Hydrophobic surface: 403.315  Hydrophilic surface: 96.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.