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PUBCHEM-ZINC01437932

 MMsINC code: MMs02805664
Type: Neutral
Formula: C9H12N4
SMILES:   NC(=N)c1cccc(C(N)=N)c1C
InChI:   InChI=1/C9H12N4/c1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2-4H,1H3,(H3,10,11)(H3,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.3187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.223 g/mol  logS: -2.76456  SlogP: 0.56316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122232  Sterimol/B1: 2.06708  Sterimol/B2: 2.43439  Sterimol/B3: 3.05311
  Sterimol/B4: 6.71907  Sterimol/L: 10.5229 
 
 Surface and Volume Properties
  Accessible surface: 373.005  Positive charged surface: 236.118  Negative charged surface: 136.887  Volume: 176.875
  Hydrophobic surface: 159.043  Hydrophilic surface: 213.962
 
 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


MMs02805665
PUBCHEM-ZINC01437932