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PUBCHEM-ZINC01444922

 MMsINC code: MMs02806307
Type: Neutral
Formula: C12H12N4
SMILES:   NC(=N)c1cc2c(cc1C(N)=N)cccc2
InChI:   InChI=1/C12H12N4/c13-11(14)9-5-7-3-1-2-4-8(7)6-10(9)12(15)16/h1-6H,(H3,13,14)(H3,15,16)

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Potential Energy
Epot(MMFF94)=58.3388 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: 0.0303504  Sterimol/B1: 2.82681  Sterimol/B2: 3.04673  Sterimol/B3: 3.53524
  Sterimol/B4: 5.40802  Sterimol/L: 11.8044 
 
 Surface and Volume Properties
  Accessible surface: 414.738  Positive charged surface: 259.042  Negative charged surface: 144.292  Volume: 208.25
  Hydrophobic surface: 217.765  Hydrophilic surface: 196.973
 
 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


MMs02806308
PUBCHEM-ZINC01444922