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MDPI-ZINC03845312

 MMsINC code: MMs02178615
Type: Neutral
Formula: C12H12N4
SMILES:   N(=Nc1cc(N)ccc1)c1cc(N)ccc1
InChI:   InChI=1/C12H12N4/c13-9-3-1-5-11(7-9)15-16-12-6-2-4-10(14)8-12/h1-8H,13-14H2/b16-15+

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Potential Energy
Epot(MMFF94)=48.0901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.256 g/mol  logS: -2.71944  SlogP: 3.2664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00403992  Sterimol/B1: 2.28327  Sterimol/B2: 2.51697  Sterimol/B3: 2.52365
  Sterimol/B4: 5.80697  Sterimol/L: 14.0646 
 
 Surface and Volume Properties
  Accessible surface: 450.846  Positive charged surface: 275.624  Negative charged surface: 175.222  Volume: 212.875
  Hydrophobic surface: 323.928  Hydrophilic surface: 126.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02178616
MDPI-ZINC03845312