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PUBCHEM-ZINC05893126

 MMsINC code: MMs03432665
Type: Neutral
Formula: C10H11N2-5
SMILES:   n1ccn(C[C-]2[CH-][CH-][CH-][CH-]2)c1C
InChI:   InChI=1/C10H11N2/c1-9-11-6-7-12(9)8-10-4-2-3-5-10/h2-7H,8H2,1H3/q-5

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.5808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.212 g/mol  logS: -0.1539  SlogP: 1.86317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139045  Sterimol/B1: 2.11335  Sterimol/B2: 2.49593  Sterimol/B3: 3.80798
  Sterimol/B4: 5.99579  Sterimol/L: 10.5483 
 
 Surface and Volume Properties
  Accessible surface: 372.816  Positive charged surface: 157.597  Negative charged surface: 215.219  Volume: 178.5
  Hydrophobic surface: 245.753  Hydrophilic surface: 127.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 5  Basic groups: 0
  Chiral centers: 4
 
 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.