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NCID-ZINC01664869

 MMsINC code: MMs02301059
Type: Neutral
Formula: C7H8N2
SMILES:   N(/N)=C\c1ccccc1
InChI:   InChI=1/C7H8N2/c8-9-6-7-4-2-1-3-5-7/h1-6H,8H2/b9-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.4895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 120.155 g/mol  logS: -1.57168  SlogP: 0.9792  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.26845e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09858  Sterimol/B3: 3.55557
  Sterimol/B4: 4.07113  Sterimol/L: 10.9542 
 
 Surface and Volume Properties
  Accessible surface: 312.507  Positive charged surface: 191.348  Negative charged surface: 121.159  Volume: 129.5
  Hydrophobic surface: 209.709  Hydrophilic surface: 102.798
 
 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.