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NCID-ZINC04821857

 MMsINC code: MMs02409482
Type: Neutral
Formula: C22H21N7O2
SMILES:   O=C(Nc1ccc(cc1)C(N)=N)c1ccc(cc1N)C(=O)Nc1ccc(cc1)C(N)=N
InChI:   InChI=1/C22H21N7O2/c23-18-11-14(21(30)28-15-6-1-12(2-7-15)19(24)25)5-10-17(18)22(31)29-16-8-3-13(4-9-16)20(26)27/h1-11H,23H2,(H3,24,25)(H3,26,27)(H,28,30)(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.457 g/mol  logS: -5.9515  SlogP: 2.34154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00581028  Sterimol/B1: 2.41746  Sterimol/B2: 3.0039  Sterimol/B3: 3.95312
  Sterimol/B4: 5.39042  Sterimol/L: 24.3815 
 
 Surface and Volume Properties
  Accessible surface: 698.519  Positive charged surface: 418.029  Negative charged surface: 280.49  Volume: 384.75
  Hydrophobic surface: 353.501  Hydrophilic surface: 345.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02409483
NCID-ZINC04821857