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ENAMINE-ZINC03349766

MMsINC code: MMs01388854

Type: Neutral
Formula: C19H16N4O
SMILES:   O(C)c1ccc(cc1)-c1[nH]nc(c1-c1[nH]ccn1)-c1ccccc1
InChI:   InChI=1/C19H16N4O/c1-24-15-9-7-14(8-10-15)18-16(19-20-11-12-21-19)17(22-23-18)13-5-3-2-4-6-13/h2-12H,1H3,(H,20,21)(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=92.013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.364 g/mol  logS: -5.95154  SlogP: 4.1424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532512  Sterimol/B1: 2.5075  Sterimol/B2: 3.98227  Sterimol/B3: 4.69369
  Sterimol/B4: 5.56902  Sterimol/L: 17.1846 
 
 Surface and Volume Properties
  Accessible surface: 555.696  Positive charged surface: 362.764  Negative charged surface: 192.932  Volume: 305.875
  Hydrophobic surface: 453.447  Hydrophilic surface: 102.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.