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ENAMINE-ZINC03886832

 MMsINC code: MMs01528146
Type: Neutral
Formula: C10H13NO
SMILES:   Oc1c2NC(CCc2ccc1)C
InChI:   InChI=1/C10H13NO/c1-7-5-6-8-3-2-4-9(12)10(8)11-7/h2-4,7,11-12H,5-6H2,1H3/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.22 g/mol  logS: -1.53224  SlogP: 2.13877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660182  Sterimol/B1: 2.81773  Sterimol/B2: 3.08072  Sterimol/B3: 3.63231
  Sterimol/B4: 4.97965  Sterimol/L: 11.0356 
 
 Surface and Volume Properties
  Accessible surface: 359.068  Positive charged surface: 251.004  Negative charged surface: 108.064  Volume: 168.875
  Hydrophobic surface: 277.407  Hydrophilic surface: 81.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.