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PUBCHEM-ZINC05422366

 MMsINC code: MMs03264749
Type: Neutral
Formula: C11H12N4
SMILES:   n1c2c(ccc1CN=C(N)N)cccc2
InChI:   InChI=1/C11H12N4/c12-11(13)14-7-9-6-5-8-3-1-2-4-10(8)15-9/h1-6H,7H2,(H4,12,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.5951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.245 g/mol  logS: -2.42044  SlogP: 1.2746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0848324  Sterimol/B1: 3.36644  Sterimol/B2: 3.39729  Sterimol/B3: 3.56131
  Sterimol/B4: 5.25379  Sterimol/L: 12.7512 
 
 Surface and Volume Properties
  Accessible surface: 421.465  Positive charged surface: 274.579  Negative charged surface: 141.23  Volume: 197.125
  Hydrophobic surface: 257.596  Hydrophilic surface: 163.869
 
 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


MMs03264750
PUBCHEM-ZINC05422366