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CHEMDIV-ZINC02260791

 MMsINC code: MMs00872581
Type: Neutral
Formula: C11H14N2O
SMILES:   OCCCc1nc2c(n1C)cccc2
InChI:   InChI=1/C11H14N2O/c1-13-10-6-3-2-5-9(10)12-11(13)7-4-8-14/h2-3,5-6,14H,4,7-8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.6608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.246 g/mol  logS: -1.56467  SlogP: 1.85737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543123  Sterimol/B1: 2.15774  Sterimol/B2: 2.86538  Sterimol/B3: 3.28129
  Sterimol/B4: 6.52015  Sterimol/L: 13.5841 
 
 Surface and Volume Properties
  Accessible surface: 415.669  Positive charged surface: 296.325  Negative charged surface: 119.344  Volume: 195.625
  Hydrophobic surface: 338.089  Hydrophilic surface: 77.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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.