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PUBCHEM-ZINC00433498

 MMsINC code: MMs02682991
Type: Neutral
Formula: C15H13N3O
SMILES:   O(C)c1ccc(cc1)-c1ncnn1-c1ccccc1
InChI:   InChI=1/C15H13N3O/c1-19-14-9-7-12(8-10-14)15-16-11-17-18(15)13-5-3-2-4-6-13/h2-11H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.9054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.289 g/mol  logS: -4.43729  SlogP: 2.9429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0799514  Sterimol/B1: 2.53568  Sterimol/B2: 3.8373  Sterimol/B3: 4.21362
  Sterimol/B4: 6.97119  Sterimol/L: 12.4164 
 
 Surface and Volume Properties
  Accessible surface: 468.472  Positive charged surface: 308.931  Negative charged surface: 159.541  Volume: 247.25
  Hydrophobic surface: 392.93  Hydrophilic surface: 75.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.