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NCID-ZINC06040320

 MMsINC code: MMs02518586
Type: Tautomer
Formula: C10H11ClN2
SMILES:   Clc1ncc(cc1)C1C2C(NC2)C1
InChI:   InChI=1/C10H11ClN2/c11-10-2-1-6(4-13-10)7-3-9-8(7)5-12-9/h1-2,4,7-9,12H,3,5H2/t7-,8+,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.665 g/mol  logS: -1.4246  SlogP: 1.8103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198877  Sterimol/B1: 2.82418  Sterimol/B2: 3.48887  Sterimol/B3: 3.59576
  Sterimol/B4: 4.88139  Sterimol/L: 11.1974 
 
 Surface and Volume Properties
  Accessible surface: 368.986  Positive charged surface: 114.555  Negative charged surface: 129.982  Volume: 181.625
  Hydrophobic surface: 286.39  Hydrophilic surface: 82.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs02518585
NCID-ZINC06040320