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PUBCHEM-ZINC03137672

 MMsINC code: MMs03000378
Type: Neutral
Formula: C8H12N2
SMILES:   Nc1c(C)c(N)ccc1C
InChI:   InChI=1/C8H12N2/c1-5-3-4-7(9)6(2)8(5)10/h3-4H,9-10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.6932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.198 g/mol  logS: -1.14758  SlogP: 1.46784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321753  Sterimol/B1: 2.51194  Sterimol/B2: 2.51232  Sterimol/B3: 4.21621
  Sterimol/B4: 4.23096  Sterimol/L: 9.53275 
 
 Surface and Volume Properties
  Accessible surface: 327.192  Positive charged surface: 219.418  Negative charged surface: 107.774  Volume: 147.625
  Hydrophobic surface: 233.216  Hydrophilic surface: 93.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  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.