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ENAMINE-ZINC03135418

 MMsINC code: MMs01291033
Type: Neutral
Formula: C8H12N3+
SMILES:   [n+]12CCNc1nc(cc2C)C
InChI:   InChI=1/C8H11N3/c1-6-5-7(2)11-4-3-9-8(11)10-6/h5H,3-4H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.9199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.205 g/mol  logS: -1.33118  SlogP: 0.67784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546457  Sterimol/B1: 2.51201  Sterimol/B2: 2.5141  Sterimol/B3: 3.29321
  Sterimol/B4: 5.61323  Sterimol/L: 10.1687 
 
 Surface and Volume Properties
  Accessible surface: 347.772  Positive charged surface: 272.67  Negative charged surface: 75.1024  Volume: 159.625
  Hydrophobic surface: 263.286  Hydrophilic surface: 84.486
 
 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.