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PUBCHEM-ZINC06070828

 MMsINC code: MMs03523667
Type: Neutral
Formula: C8H12N2
SMILES:   NC(N)c1ccc(cc1)C
InChI:   InChI=1/C8H12N2/c1-6-2-4-7(5-3-6)8(9)10/h2-5,8H,9-10H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-1.31791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.198 g/mol  logS: -1.09581  SlogP: 1.00652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055277  Sterimol/B1: 2.54222  Sterimol/B2: 3.10353  Sterimol/B3: 3.61488
  Sterimol/B4: 3.62399  Sterimol/L: 10.5824 
 
 Surface and Volume Properties
  Accessible surface: 340.151  Positive charged surface: 223.416  Negative charged surface: 116.735  Volume: 149.375
  Hydrophobic surface: 229.738  Hydrophilic surface: 110.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03523668
PUBCHEM-ZINC06070828