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PUBCHEM-ZINC05976084

 MMsINC code: MMs03471540
Type: Neutral
Formula: C7H9N3
SMILES:   n1cccnc1NCC=C
InChI:   InChI=1/C7H9N3/c1-2-4-8-7-9-5-3-6-10-7/h2-3,5-6H,1,4H2,(H,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-10.1471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 135.17 g/mol  logS: -1.18217  SlogP: 1.0745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349783  Sterimol/B1: 2.18037  Sterimol/B2: 3.2045  Sterimol/B3: 3.53359
  Sterimol/B4: 3.56377  Sterimol/L: 12.257 
 
 Surface and Volume Properties
  Accessible surface: 343.349  Positive charged surface: 249.584  Negative charged surface: 93.7643  Volume: 142.375
  Hydrophobic surface: 230.112  Hydrophilic surface: 113.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.