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PUBCHEM-ZINC01437921

 MMsINC code: MMs02805660
Type: Neutral
Formula: C8H10N4
SMILES:   NC(=N)c1ccccc1C(N)=N
InChI:   InChI=1/C8H10N4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H3,9,10)(H3,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.34 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.196 g/mol  logS: -2.29064  SlogP: 0.25474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0988118  Sterimol/B1: 2.73183  Sterimol/B2: 3.21744  Sterimol/B3: 4.15622
  Sterimol/B4: 4.76344  Sterimol/L: 9.69884 
 
 Surface and Volume Properties
  Accessible surface: 345.628  Positive charged surface: 228.296  Negative charged surface: 117.333  Volume: 157.25
  Hydrophobic surface: 147.8  Hydrophilic surface: 197.828
 
 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


MMs02805661
PUBCHEM-ZINC01437921