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APOLLO-ZINC00158816

 MMsINC code: MMs00045127
Type: Neutral
Formula: C11H10N2O
SMILES:   O=Cc1cnn(c1C)-c1ccccc1
InChI:   InChI=1/C11H10N2O/c1-9-10(8-14)7-12-13(9)11-5-3-2-4-6-11/h2-8H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.1019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.214 g/mol  logS: -1.85829  SlogP: 1.99322  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0494954  Sterimol/B1: 2.11001  Sterimol/B2: 2.12467  Sterimol/B3: 3.24134
  Sterimol/B4: 5.65834  Sterimol/L: 12.8903 
 
 Surface and Volume Properties
  Accessible surface: 384.771  Positive charged surface: 220.904  Negative charged surface: 163.866  Volume: 185.125
  Hydrophobic surface: 301.21  Hydrophilic surface: 83.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.