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OAKWOOD-ZINC02388765

 MMsINC code: MMs02543622
Type: Neutral
Formula: C10H10ClN3
SMILES:   Clc1ccccc1Cn1nc(N)cc1
InChI:   InChI=1/C10H10ClN3/c11-9-4-2-1-3-8(9)7-14-6-5-10(12)13-14/h1-6H,7H2,(H2,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.3338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.664 g/mol  logS: -2.24926  SlogP: 2.4334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149929  Sterimol/B1: 2.27128  Sterimol/B2: 3.49192  Sterimol/B3: 4.52413
  Sterimol/B4: 5.31027  Sterimol/L: 11.3766 
 
 Surface and Volume Properties
  Accessible surface: 404.817  Positive charged surface: 226.247  Negative charged surface: 178.57  Volume: 193.625
  Hydrophobic surface: 292.15  Hydrophilic surface: 112.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.