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PUBCHEM-ZINC00331888

 MMsINC code: MMs02656837
Type: Neutral
Formula: C6H8N2
SMILES:   n1cccc(N)c1C
InChI:   InChI=1/C6H8N2/c1-5-6(7)3-2-4-8-5/h2-4H,7H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.0409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 108.144 g/mol  logS: -0.16101  SlogP: 0.97222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293264  Sterimol/B1: 2.09841  Sterimol/B2: 2.48015  Sterimol/B3: 2.51201
  Sterimol/B4: 4.98174  Sterimol/L: 8.69496 
 
 Surface and Volume Properties
  Accessible surface: 282.808  Positive charged surface: 199.469  Negative charged surface: 83.3394  Volume: 113.5
  Hydrophobic surface: 218.802  Hydrophilic surface: 64.006
 
 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: no related molecules available.