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NCID-ZINC01597014

 MMsINC code: MMs02250948
Type: Tautomer
Formula: C12H12N4
SMILES:   N(/NC(N)=N)=C\c1cc2c(cc1)cccc2
InChI:   InChI=1/C12H12N4/c13-12(14)16-15-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-8H,(H4,13,14,16)/b15-8+

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Potential Energy
Epot(MMFF94)=30.3593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.256 g/mol  logS: -3.7961  SlogP: 1.65677  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.97205e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09817  Sterimol/B3: 3.72826
  Sterimol/B4: 4.48364  Sterimol/L: 15.5415 
 
 Surface and Volume Properties
  Accessible surface: 443.68  Positive charged surface: 259.335  Negative charged surface: 173.273  Volume: 211.5
  Hydrophobic surface: 274.652  Hydrophilic surface: 169.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs02250946
NCID-ZINC01597014