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CHEMBRIDGE-ZINC04181908

 MMsINC code: MMs00765057
Type: Neutral
Formula: C11H13N2+
SMILES:   [NH2+]1CCc2c(cccc2)C1CC#N
InChI:   InChI=1/C11H12N2/c12-7-5-11-10-4-2-1-3-9(10)6-8-13-11/h1-4,11,13H,5-6,8H2/p+1/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.239 g/mol  logS: -1.54415  SlogP: 0.856354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0927374  Sterimol/B1: 2.95115  Sterimol/B2: 3.12913  Sterimol/B3: 3.58994
  Sterimol/B4: 4.93855  Sterimol/L: 12.1051 
 
 Surface and Volume Properties
  Accessible surface: 379.779  Positive charged surface: 255.199  Negative charged surface: 124.58  Volume: 186.375
  Hydrophobic surface: 273.254  Hydrophilic surface: 106.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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


MMs00765058
CHEMBRIDGE-ZINC04181908