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TYGER-ZINC01442802

 MMsINC code: MMs03950176
Type: Neutral
Formula: C7H9N3
SMILES:   n1cc(ccc1)CC(N)=N
InChI:   InChI=1/C7H9N3/c8-7(9)4-6-2-1-3-10-5-6/h1-3,5H,4H2,(H3,8,9)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.2714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 135.17 g/mol  logS: -0.64109  SlogP: 0.56004  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.130376  Sterimol/B1: 2.57669  Sterimol/B2: 2.96641  Sterimol/B3: 3.45475
  Sterimol/B4: 4.64576  Sterimol/L: 10.7489 
 
 Surface and Volume Properties
  Accessible surface: 320.514  Positive charged surface: 232.543  Negative charged surface: 87.9711  Volume: 137.375
  Hydrophobic surface: 193.581  Hydrophilic surface: 126.933
 
 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


MMs03950177
TYGER-ZINC01442802