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APOLLO-ZINC00093021

 MMsINC code: MMs00042623
Type: Neutral
Formula: C10H7ClN4
SMILES:   Clc1ccc(-n2ncc(C#N)c2N)cc1
InChI:   InChI=1/C10H7ClN4/c11-8-1-3-9(4-2-8)15-10(13)7(5-12)6-14-15/h1-4,6H,13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.2965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.647 g/mol  logS: -2.65615  SlogP: 1.97958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283096  Sterimol/B1: 2.14369  Sterimol/B2: 2.52318  Sterimol/B3: 2.87381
  Sterimol/B4: 4.95091  Sterimol/L: 14.3229 
 
 Surface and Volume Properties
  Accessible surface: 406.958  Positive charged surface: 188.291  Negative charged surface: 218.667  Volume: 193.5
  Hydrophobic surface: 271.244  Hydrophilic surface: 135.714
 
 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.