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ENAMINE-ZINC03883233

 MMsINC code: MMs01526659
Type: Neutral
Formula: C7H7N3
SMILES:   [nH]1nc(N)c2c1cccc2
InChI:   InChI=1/C7H7N3/c8-7-5-3-1-2-4-6(5)9-10-7/h1-4H,(H3,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.5792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 133.154 g/mol  logS: -1.69974  SlogP: 1.1451  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.73393e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09874  Sterimol/B3: 2.43001
  Sterimol/B4: 5.71547  Sterimol/L: 10.0427 
 
 Surface and Volume Properties
  Accessible surface: 304.183  Positive charged surface: 176.095  Negative charged surface: 122.245  Volume: 130.375
  Hydrophobic surface: 168.783  Hydrophilic surface: 135.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.