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ACROSORGANICS-ZINC00389820

 MMsINC code: MMs00007227
Type: Tautomer
Formula: C6H8N2
SMILES:   n1ccn(c1)CC=C
InChI:   InChI=1/C6H8N2/c1-2-4-8-5-3-7-6-8/h2-3,5-6H,1,4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.3561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 108.144 g/mol  logS: -0.37934  SlogP: 1.3355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130152  Sterimol/B1: 2.30042  Sterimol/B2: 3.38953  Sterimol/B3: 3.45923
  Sterimol/B4: 3.65661  Sterimol/L: 10.0421 
 
 Surface and Volume Properties
  Accessible surface: 297.368  Positive charged surface: 211.613  Negative charged surface: 85.7555  Volume: 119.75
  Hydrophobic surface: 202.376  Hydrophilic surface: 94.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00007226
ACROSORGANICS-ZINC00389820