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NCID-ZINC01737083

 MMsINC code: MMs02358203
Type: Tautomer
Formula: C9H12ClN3
SMILES:   Clc1ccc(NC(N(C)C)=N)cc1
InChI:   InChI=1/C9H12ClN3/c1-13(2)9(11)12-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H2,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.2501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.669 g/mol  logS: -2.25725  SlogP: 2.24827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0357347  Sterimol/B1: 2.30109  Sterimol/B2: 2.87742  Sterimol/B3: 3.46847
  Sterimol/B4: 4.04643  Sterimol/L: 13.4717 
 
 Surface and Volume Properties
  Accessible surface: 402.974  Positive charged surface: 255.21  Negative charged surface: 147.764  Volume: 188.625
  Hydrophobic surface: 354.468  Hydrophilic surface: 48.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs02358202
NCID-ZINC01737083