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ACROSORGANICS-ZINC00154435

 MMsINC code: MMs00004896
Type: Tautomer
Formula: C9H10N2
SMILES:   N1CCN=C1c1ccccc1
InChI:   InChI=1/C9H10N2/c1-2-4-8(5-3-1)9-10-6-7-11-9/h1-5H,6-7H2,(H,10,11)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.8706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.193 g/mol  logS: -1.77462  SlogP: 1.0364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218888  Sterimol/B1: 2.38061  Sterimol/B2: 2.38575  Sterimol/B3: 3.61369
  Sterimol/B4: 3.69484  Sterimol/L: 10.9917 
 
 Surface and Volume Properties
  Accessible surface: 345.054  Positive charged surface: 237.501  Negative charged surface: 107.553  Volume: 154.125
  Hydrophobic surface: 290.041  Hydrophilic surface: 55.013
 
 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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Parent related molecule:


MMs00004895
ACROSORGANICS-ZINC00154435