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ENAMINE-ZINC03888741

 MMsINC code: MMs01529786
Type: Neutral
Formula: C10H10N2O
SMILES:   o1cccc1CNc1cccnc1
InChI:   InChI=1/C10H10N2O/c1-3-9(7-11-5-1)12-8-10-4-2-6-13-10/h1-7,12H,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.1949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.203 g/mol  logS: -1.44267  SlogP: 2.5531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558081  Sterimol/B1: 2.74714  Sterimol/B2: 3.06259  Sterimol/B3: 3.4245
  Sterimol/B4: 4.45437  Sterimol/L: 13.3075 
 
 Surface and Volume Properties
  Accessible surface: 387.174  Positive charged surface: 239.141  Negative charged surface: 148.033  Volume: 174
  Hydrophobic surface: 338.083  Hydrophilic surface: 49.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.