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ASINEX-ZINC01466070

 MMsINC code: MMs00255022
Type: Neutral
Formula: C11H12N2
SMILES:   n1cc(-n2c(ccc2C)C)ccc1
InChI:   InChI=1/C11H12N2/c1-9-5-6-10(2)13(9)11-4-3-7-12-8-11/h3-8H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.231 g/mol  logS: -0.91461  SlogP: 2.48914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143521  Sterimol/B1: 2.11611  Sterimol/B2: 2.87654  Sterimol/B3: 3.70996
  Sterimol/B4: 7.24643  Sterimol/L: 11.17 
 
 Surface and Volume Properties
  Accessible surface: 379.021  Positive charged surface: 248.968  Negative charged surface: 130.053  Volume: 183.625
  Hydrophobic surface: 355.063  Hydrophilic surface: 23.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.