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ACDBLOCKS-ZINC00091944

 MMsINC code: MMs00000083
Type: Neutral
Formula: C8H12N2O
SMILES:   O(CC)c1ccccc1NN
InChI:   InChI=1/C8H12N2O/c1-2-11-8-6-4-3-5-7(8)10-9/h3-6,10H,2,9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.5578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.197 g/mol  logS: -1.46328  SlogP: 1.3709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026717  Sterimol/B1: 2.39271  Sterimol/B2: 2.39773  Sterimol/B3: 3.98668
  Sterimol/B4: 5.67792  Sterimol/L: 10.821 
 
 Surface and Volume Properties
  Accessible surface: 360.995  Positive charged surface: 249.042  Negative charged surface: 111.953  Volume: 157.75
  Hydrophobic surface: 247.654  Hydrophilic surface: 113.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.