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ASINEX-ZINC04599068

 MMsINC code: MMs00354986
Type: Neutral
Formula: C21H21N5O3
SMILES:   O(CC)c1cc2c(nc(nc2C)NC(\N=C(/C)\c2ccccc2C(O)=O)=N)cc1
InChI:   InChI=1/C21H21N5O3/c1-4-29-14-9-10-18-17(11-14)13(3)24-21(25-18)26-20(22)23-12(2)15-7-5-6-8-16(15)19(27)28/h5-11H,4H2,1-3H3,(H,27,28)(H2,22,24,25,26)/b23-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.431 g/mol  logS: -6.05673  SlogP: 3.89099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433343  Sterimol/B1: 2.65597  Sterimol/B2: 3.86126  Sterimol/B3: 4.24354
  Sterimol/B4: 6.96169  Sterimol/L: 21.1164 
 
 Surface and Volume Properties
  Accessible surface: 681.901  Positive charged surface: 439.514  Negative charged surface: 237.209  Volume: 368.25
  Hydrophobic surface: 478.946  Hydrophilic surface: 202.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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


MMs00354987
ASINEX-ZINC04599068