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ENAMINE-ZINC05427877

 MMsINC code: MMs01611789
Type: Neutral
Formula: C19H13N5O
SMILES:   O=C1N(C=Nc2n(ncc12)-c1ccccc1)Cc1ccc(cc1)C#N
InChI:   InChI=1/C19H13N5O/c20-10-14-6-8-15(9-7-14)12-23-13-21-18-17(19(23)25)11-22-24(18)16-4-2-1-3-5-16/h1-9,11,13H,12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.6777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.347 g/mol  logS: -4.56574  SlogP: 3.32618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113971  Sterimol/B1: 2.953  Sterimol/B2: 4.5469  Sterimol/B3: 4.56967
  Sterimol/B4: 6.77705  Sterimol/L: 16.9039 
 
 Surface and Volume Properties
  Accessible surface: 566.742  Positive charged surface: 311.572  Negative charged surface: 255.17  Volume: 310.875
  Hydrophobic surface: 413.008  Hydrophilic surface: 153.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.