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IFLAB-ZINC00151534

 MMsINC code: MMs01976454
Type: Neutral
Formula: C14H12N2O
SMILES:   O(C)c1cc(ccc1)-c1nc2n(c1)C=CC=C2
InChI:   InChI=1/C14H12N2O/c1-17-12-6-4-5-11(9-12)13-10-16-8-3-2-7-14(16)15-13/h2-10H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.2216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.263 g/mol  logS: -3.06128  SlogP: 3.0562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00413948  Sterimol/B1: 2.35248  Sterimol/B2: 2.39541  Sterimol/B3: 2.99974
  Sterimol/B4: 5.63623  Sterimol/L: 14.9846 
 
 Surface and Volume Properties
  Accessible surface: 453.38  Positive charged surface: 274.349  Negative charged surface: 179.031  Volume: 225.375
  Hydrophobic surface: 415.953  Hydrophilic surface: 37.427
 
 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.