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OTAVA-ZINC06143763

 MMsINC code: MMs02606713
Type: Neutral
Formula: C28H19N7
SMILES:   [nH]1nc(N)c(C#N)c1/C(=C/c1ccc(-n2nc(cc2-c2ccccc2)-c2ccccc2)c
c1)/C#N
InChI:   InChI=1/C28H19N7/c29-17-22(27-24(18-30)28(31)33-32-27)15-19-11-13-23(14-12-19)35-26(21-9-5-2-6-10-21)16-25(34-35)20-7-3-1-4-8-20/h1-16H,(H3,31,32,33)/b22-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.509 g/mol  logS: -7.93542  SlogP: 5.44747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258917  Sterimol/B1: 3.22755  Sterimol/B2: 3.75722  Sterimol/B3: 4.3083
  Sterimol/B4: 10.2413  Sterimol/L: 21.6023 
 
 Surface and Volume Properties
  Accessible surface: 758.675  Positive charged surface: 399.609  Negative charged surface: 359.066  Volume: 436
  Hydrophobic surface: 487.888  Hydrophilic surface: 270.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.