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NCID-ZINC05767373

 MMsINC code: MMs02497201
Type: Neutral
Formula: C12H19N3
SMILES:   [N+](=NC12CC3(CC(C1)(CC(C3)C2)C)C)=[N-]
InChI:   InChI=1/C12H19N3/c1-10-3-9-4-11(2,6-10)8-12(5-9,7-10)14-15-13/h9H,3-8H2,1-2H3/t9-,10+,11-,12-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.4355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.305 g/mol  logS: -3.61358  SlogP: 4.0457  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.567357  Sterimol/B1: 2.39087  Sterimol/B2: 3.00202  Sterimol/B3: 5.01948
  Sterimol/B4: 6.83209  Sterimol/L: 10.2102 
 
 Surface and Volume Properties
  Accessible surface: 390.446  Positive charged surface: 256.959  Negative charged surface: 133.487  Volume: 209.625
  Hydrophobic surface: 274.363  Hydrophilic surface: 116.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.