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CHEMDIV-ZINC00231964

 MMsINC code: MMs00844793
Type: Neutral
Formula: C11H12N2O
SMILES:   Oc1ccccc1-n1nc(cc1C)C
InChI:   InChI=1/C11H12N2O/c1-8-7-9(2)13(12-8)10-5-3-4-6-11(10)14/h3-7,14H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.23 g/mol  logS: -1.80362  SlogP: 2.19474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.093522  Sterimol/B1: 2.37002  Sterimol/B2: 2.88587  Sterimol/B3: 3.71056
  Sterimol/B4: 5.66469  Sterimol/L: 12.3957 
 
 Surface and Volume Properties
  Accessible surface: 401.71  Positive charged surface: 240.709  Negative charged surface: 161.002  Volume: 191.75
  Hydrophobic surface: 343.99  Hydrophilic surface: 57.72
 
 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.