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OTAVA-ZINC06143827

 MMsINC code: MMs02606783
Type: Neutral
Formula: C26H19N5O2
SMILES:   O=C1Nc2n(-c3c1cccc3)c1nc3c(nc1c2C(=O)NCCc1ccccc1)cccc3
InChI:   InChI=1/C26H19N5O2/c32-25-17-10-4-7-13-20(17)31-23(30-25)21(26(33)27-15-14-16-8-2-1-3-9-16)22-24(31)29-19-12-6-5-11-18(19)28-22/h1-13H,14-15H2,(H,27,33)(H,30,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.471 g/mol  logS: -6.98152  SlogP: 4.11187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189146  Sterimol/B1: 3.04062  Sterimol/B2: 3.89522  Sterimol/B3: 6.75312
  Sterimol/B4: 7.91633  Sterimol/L: 19.0926 
 
 Surface and Volume Properties
  Accessible surface: 720.041  Positive charged surface: 390.008  Negative charged surface: 330.033  Volume: 403.75
  Hydrophobic surface: 571.667  Hydrophilic surface: 148.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.