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PUBCHEM-ZINC00331183

 MMsINC code: MMs02656663
Type: Neutral
Formula: C9H12ClN3
SMILES:   Clc1nc(ncc1)N1CCCCC1
InChI:   InChI=1/C9H12ClN3/c10-8-4-5-11-9(12-8)13-6-2-1-3-7-13/h4-5H,1-3,6-7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.6825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.669 g/mol  logS: -2.61659  SlogP: 2.1203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684538  Sterimol/B1: 2.86511  Sterimol/B2: 3.0894  Sterimol/B3: 3.54894
  Sterimol/B4: 4.66352  Sterimol/L: 11.8975 
 
 Surface and Volume Properties
  Accessible surface: 389.64  Positive charged surface: 263.066  Negative charged surface: 126.574  Volume: 182.75
  Hydrophobic surface: 348.604  Hydrophilic surface: 41.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.