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PUBCHEM-ZINC05368900

 MMsINC code: MMs03249570
Type: Neutral
Formula: C14H13N3O
SMILES:   Oc1ccccc1C(n1nnc2c1cccc2)C
InChI:   InChI=1/C14H13N3O/c1-10(11-6-2-5-9-14(11)18)17-13-8-4-3-7-12(13)15-16-17/h2-10,18H,1H3/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.4829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.278 g/mol  logS: -2.78383  SlogP: 2.8417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198593  Sterimol/B1: 2.12585  Sterimol/B2: 3.72208  Sterimol/B3: 4.59707
  Sterimol/B4: 6.01952  Sterimol/L: 13.192 
 
 Surface and Volume Properties
  Accessible surface: 457.695  Positive charged surface: 244.356  Negative charged surface: 213.339  Volume: 233.375
  Hydrophobic surface: 349.594  Hydrophilic surface: 108.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.