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NCID-ZINC01597014

 MMsINC code: MMs02250949
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)=73.6508 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: 0.0234408  Sterimol/B1: 2.48292  Sterimol/B2: 2.63316  Sterimol/B3: 4.36677
  Sterimol/B4: 5.45605  Sterimol/L: 12.9461 
 
 Surface and Volume Properties
  Accessible surface: 430.33  Positive charged surface: 251.658  Negative charged surface: 167.858  Volume: 209.75
  Hydrophobic surface: 261.325  Hydrophilic surface: 169.005
 
 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