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PUBCHEM-ZINC02000518

 MMsINC code: MMs02842833
Type: Neutral
Formula: C12H12N4
SMILES:   NC(=N)c1cc2cc(ccc2cc1)C(N)=N
InChI:   InChI=1/C12H12N4/c13-11(14)8-3-1-7-2-4-9(12(15)16)6-10(7)5-8/h1-6H,(H3,13,14)(H3,15,16)

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Potential Energy
Epot(MMFF94)=46.9087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.256 g/mol  logS: -4.16852  SlogP: 1.40794  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.98247e-07  Sterimol/B1: 2.09805  Sterimol/B2: 2.0986  Sterimol/B3: 2.56527
  Sterimol/B4: 6.01074  Sterimol/L: 14.0745 
 
 Surface and Volume Properties
  Accessible surface: 409.464  Positive charged surface: 224.936  Negative charged surface: 173.457  Volume: 206.125
  Hydrophobic surface: 186.388  Hydrophilic surface: 223.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02842834
PUBCHEM-ZINC02000518