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CHEMBRIDGE-ZINC01190122

 MMsINC code: MMs00684507
Type: Neutral
Formula: C22H15N5O2
SMILES:   O=C/1Nc2c(cccc2)\C\1=N/NC(=O)c1[nH]nc(c1)-c1cc2c(cc1)cccc2
InChI:   InChI=1/C22H15N5O2/c28-21(27-26-20-16-7-3-4-8-17(16)23-22(20)29)19-12-18(24-25-19)15-10-9-13-5-1-2-6-14(13)11-15/h1-12H,(H,24,25)(H,27,28)(H,23,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.395 g/mol  logS: -7.0499  SlogP: 3.3161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00102985  Sterimol/B1: 2.29892  Sterimol/B2: 2.3006  Sterimol/B3: 4.37661
  Sterimol/B4: 5.63959  Sterimol/L: 20.5393 
 
 Surface and Volume Properties
  Accessible surface: 627.2  Positive charged surface: 311.879  Negative charged surface: 305.633  Volume: 348.5
  Hydrophobic surface: 419.599  Hydrophilic surface: 207.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.