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ASINEX-ZINC04596997

 MMsINC code: MMs00354900
Type: Neutral
Formula: C21H20N6O3
SMILES:   O(C)c1ccc(cc1)\C=N\Nc1nc2N(C)C(=O)NC(=O)c2n1Cc1ccccc1
InChI:   InChI=1/C21H20N6O3/c1-26-18-17(19(28)24-21(26)29)27(13-15-6-4-3-5-7-15)20(23-18)25-22-12-14-8-10-16(30-2)11-9-14/h3-12H,13H2,1-2H3,(H,23,25)(H,24,28,29)/b22-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.2009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.43 g/mol  logS: -4.83637  SlogP: 2.952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537573  Sterimol/B1: 2.51221  Sterimol/B2: 3.49318  Sterimol/B3: 4.23621
  Sterimol/B4: 10.3114  Sterimol/L: 17.9554 
 
 Surface and Volume Properties
  Accessible surface: 681.291  Positive charged surface: 452.789  Negative charged surface: 228.502  Volume: 375
  Hydrophobic surface: 496.783  Hydrophilic surface: 184.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.