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PUBCHEM-ZINC05469121

 MMsINC code: MMs03278690
Type: Neutral
Formula: C11H13NO
SMILES:   O1C(c2c(N=C1C)cccc2)CC
InChI:   InChI=1/C11H13NO/c1-3-11-9-6-4-5-7-10(9)12-8(2)13-11/h4-7,11H,3H2,1-2H3/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.2674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.231 g/mol  logS: -2.57608  SlogP: 3.3133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0858879  Sterimol/B1: 2.25814  Sterimol/B2: 2.5855  Sterimol/B3: 3.20329
  Sterimol/B4: 6.73076  Sterimol/L: 10.6156 
 
 Surface and Volume Properties
  Accessible surface: 380.995  Positive charged surface: 240.121  Negative charged surface: 140.874  Volume: 183
  Hydrophobic surface: 331.906  Hydrophilic surface: 49.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.