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IBS-ZINC02206916

 MMsINC code: MMs01802780
Type: Neutral
Formula: C22H16N4O2
SMILES:   O(C)c1ccc(cc1)-c1n2N=C(c3c(-c2nn1)cccc3)c1ccc(O)cc1
InChI:   InChI=1/C22H16N4O2/c1-28-17-12-8-15(9-13-17)21-23-24-22-19-5-3-2-4-18(19)20(25-26(21)22)14-6-10-16(27)11-7-14/h2-13,27H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.396 g/mol  logS: -7.36548  SlogP: 3.9404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218328  Sterimol/B1: 2.8061  Sterimol/B2: 2.91952  Sterimol/B3: 5.42751
  Sterimol/B4: 7.72983  Sterimol/L: 16.2248 
 
 Surface and Volume Properties
  Accessible surface: 609.783  Positive charged surface: 353.315  Negative charged surface: 256.467  Volume: 345.625
  Hydrophobic surface: 497.651  Hydrophilic surface: 112.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.