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PUBCHEM-ZINC00386982

 MMsINC code: MMs02670542
Type: Neutral
Formula: C10H14N3+
SMILES:   [n+]12CC(=NN(c1cccc2C)C)C
InChI:   InChI=1/C10H14N3/c1-8-7-13-9(2)5-4-6-10(13)12(3)11-8/h4-6H,7H2,1-3H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.5198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.243 g/mol  logS: -1.00572  SlogP: 1.37462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636931  Sterimol/B1: 1.969  Sterimol/B2: 2.67785  Sterimol/B3: 2.99852
  Sterimol/B4: 7.41296  Sterimol/L: 10.8352 
 
 Surface and Volume Properties
  Accessible surface: 385.577  Positive charged surface: 278.24  Negative charged surface: 107.338  Volume: 185.25
  Hydrophobic surface: 351.69  Hydrophilic surface: 33.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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.