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CHEMSTAR-ZINC04211209

 MMsINC code: MMs01111820
Type: Neutral
Formula: C25H19N5O4
SMILES:   o1c2c(nc1N\C(=N\C(=O)C(N1C(=O)c3c(cccc3)C1=O)Cc1ccccc1)\N)cc
cc2
InChI:   InChI=1/C25H19N5O4/c26-24(29-25-27-18-12-6-7-13-20(18)34-25)28-21(31)19(14-15-8-2-1-3-9-15)30-22(32)16-10-4-5-11-17(16)23(30)33/h1-13,19H,14H2,(H3,26,27,28,29,31)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.4721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.458 g/mol  logS: -7.42157  SlogP: 2.98847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543358  Sterimol/B1: 2.46634  Sterimol/B2: 3.33388  Sterimol/B3: 4.56654
  Sterimol/B4: 10.6534  Sterimol/L: 18.7388 
 
 Surface and Volume Properties
  Accessible surface: 698.552  Positive charged surface: 388.11  Negative charged surface: 310.442  Volume: 409.75
  Hydrophobic surface: 497.617  Hydrophilic surface: 200.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.