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PHARMEK-ZINC01875442

 MMsINC code: MMs02623702
Type: Neutral
Formula: C27H24N12O3
SMILES:   o1nc(N)c(n1)-n1nnc(C(=O)N\N=C/c2cc(Cn3nnc4c3cccc4)c(OC)cc2)c
1CNc1ccccc1
InChI:   InChI=1/C27H24N12O3/c1-41-23-12-11-17(13-18(23)16-38-21-10-6-5-9-20(21)31-36-38)14-30-33-27(40)24-22(15-29-19-7-3-2-4-8-19)39(37-32-24)26-25(28)34-42-35-26/h2-14,29H,15-16H2,1H3,(H2,28,34)(H,33,40)/b30-14-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 564.57 g/mol  logS: -5.54916  SlogP: 2.9429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332317  Sterimol/B1: 3.12282  Sterimol/B2: 3.35978  Sterimol/B3: 4.5667
  Sterimol/B4: 10.1993  Sterimol/L: 21.3499 
 
 Surface and Volume Properties
  Accessible surface: 868.393  Positive charged surface: 518.922  Negative charged surface: 349.471  Volume: 503.125
  Hydrophobic surface: 530.083  Hydrophilic surface: 338.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.