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NCID-ZINC04758069

 MMsINC code: MMs02400412
Type: Neutral
Formula: C22H22N8O2
SMILES:   O=C(Nc1ccc(cc1)C(NN)=N)c1ccc(cc1)C(=O)Nc1ccc(cc1)C(NN)=N
InChI:   InChI=1/C22H22N8O2/c23-19(29-25)13-5-9-17(10-6-13)27-21(31)15-1-2-16(4-3-15)22(32)28-18-11-7-14(8-12-18)20(24)30-26/h1-12H,25-26H2,(H2,23,29)(H2,24,30)(H,27,31)(H,28,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=185.92 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.472 g/mol  logS: -6.19048  SlogP: 1.76854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00430281  Sterimol/B1: 2.29793  Sterimol/B2: 3.14114  Sterimol/B3: 4.2103
  Sterimol/B4: 4.22366  Sterimol/L: 26.6083 
 
 Surface and Volume Properties
  Accessible surface: 738.626  Positive charged surface: 425.632  Negative charged surface: 312.994  Volume: 399
  Hydrophobic surface: 382.615  Hydrophilic surface: 356.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 6  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: no related molecules available.