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PUBCHEM-ZINC05849078

 MMsINC code: MMs03415651
Type: Neutral
Formula: C7H12N-
SMILES:   [NH-]C1C2CC(C1)CC2
InChI:   InChI=1/C7H12N/c8-7-4-5-1-2-6(7)3-5/h5-8H,1-4H2/q-1/t5-,6+,7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.8058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 110.18 g/mol  logS: -0.87716  SlogP: 1.4579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.637431  Sterimol/B1: 2.43333  Sterimol/B2: 3.19778  Sterimol/B3: 3.84166
  Sterimol/B4: 4.65067  Sterimol/L: 7.91653 
 
 Surface and Volume Properties
  Accessible surface: 287.362  Positive charged surface: 218.145  Negative charged surface: 69.2169  Volume: 125.75
  Hydrophobic surface: 240.622  Hydrophilic surface: 46.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 1  Basic groups: 0
  Chiral centers: 3
 
 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.