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ENAMINE-ZINC06566913

 MMsINC code: MMs01675887
Type: Neutral
Formula: C22H15N5O2
SMILES:   O=[N+]([O-])c1ccc(cc1)-c1[nH]nc(c1-c1ccccc1)-c1[nH]c2c(n1)cc
cc2
InChI:   InChI=1/C22H15N5O2/c28-27(29)16-12-10-15(11-13-16)20-19(14-6-2-1-3-7-14)21(26-25-20)22-23-17-8-4-5-9-18(17)24-22/h1-13H,(H,23,24)(H,25,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.8613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.395 g/mol  logS: -8.50687  SlogP: 5.1952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0430006  Sterimol/B1: 2.55969  Sterimol/B2: 3.38342  Sterimol/B3: 3.64994
  Sterimol/B4: 8.4131  Sterimol/L: 18.7677 
 
 Surface and Volume Properties
  Accessible surface: 613.621  Positive charged surface: 319.244  Negative charged surface: 294.377  Volume: 349
  Hydrophobic surface: 441.517  Hydrophilic surface: 172.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.