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KEYORGANICS-ZINC01400032

 MMsINC code: MMs02105843
Type: Neutral
Formula: C12H14N4
SMILES:   n1nc(NN)ccc1Cc1ccccc1C
InChI:   InChI=1/C12H14N4/c1-9-4-2-3-5-10(9)8-11-6-7-12(14-13)16-15-11/h2-7H,8,13H2,1H3,(H,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.3723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.272 g/mol  logS: -2.5614  SlogP: 1.66139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169926  Sterimol/B1: 2.21229  Sterimol/B2: 2.3436  Sterimol/B3: 5.36826
  Sterimol/B4: 5.90405  Sterimol/L: 12.6831 
 
 Surface and Volume Properties
  Accessible surface: 438.3  Positive charged surface: 271.853  Negative charged surface: 166.448  Volume: 214.875
  Hydrophobic surface: 310.666  Hydrophilic surface: 127.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.