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CHEMDIV-ZINC06747042

 MMsINC code: MMs01009685
Type: Neutral
Formula: C11H8N2O3
SMILES:   O1c2cc(ccc2OC1)C1=NNC(=O)C=C1
InChI:   InChI=1/C11H8N2O3/c14-11-4-2-8(12-13-11)7-1-3-9-10(5-7)16-6-15-9/h1-5H,6H2,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.196 g/mol  logS: -2.67881  SlogP: 0.8054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00829082  Sterimol/B1: 2.22377  Sterimol/B2: 2.7275  Sterimol/B3: 2.76712
  Sterimol/B4: 5.28679  Sterimol/L: 13.8647 
 
 Surface and Volume Properties
  Accessible surface: 393.297  Positive charged surface: 225.807  Negative charged surface: 167.49  Volume: 186.625
  Hydrophobic surface: 232.535  Hydrophilic surface: 160.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.