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ACROSORGANICS-ZINC00599985

 MMsINC code: MMs00008052
Type: Neutral
Formula: C5H6N2
SMILES:   n1ccc(N)cc1
InChI:   InChI=1/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.8217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 94.117 g/mol  logS: 0.15238  SlogP: 0.6638  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.37401e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09876  Sterimol/B3: 2.4323
  Sterimol/B4: 4.82755  Sterimol/L: 7.93872 
 
 Surface and Volume Properties
  Accessible surface: 255.632  Positive charged surface: 192.503  Negative charged surface: 63.1291  Volume: 95.625
  Hydrophobic surface: 177.287  Hydrophilic surface: 78.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs00008053
ACROSORGANICS-ZINC00599985