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NCID-ZINC04995391

 MMsINC code: MMs02426095
Type: Neutral
Formula: C14H14N4
SMILES:   N(/N=C/c1ccccc1)=C(\NN)/c1ccccc1
InChI:   InChI=1/C14H14N4/c15-17-14(13-9-5-2-6-10-13)18-16-11-12-7-3-1-4-8-12/h1-11H,15H2,(H,17,18)/b16-11+

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Potential Energy
Epot(MMFF94)=106.221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.294 g/mol  logS: -3.71884  SlogP: 1.9306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0170939  Sterimol/B1: 2.43523  Sterimol/B2: 2.85442  Sterimol/B3: 4.81234
  Sterimol/B4: 6.13764  Sterimol/L: 13.217 
 
 Surface and Volume Properties
  Accessible surface: 478.155  Positive charged surface: 287.968  Negative charged surface: 190.187  Volume: 241.625
  Hydrophobic surface: 353.721  Hydrophilic surface: 124.434
 
 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.