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CHEMBRIDGE-ZINC04827901

 MMsINC code: MMs00794306
Type: Neutral
Formula: C15H9N5O2
SMILES:   O=C1N(C(=O)c2c1cccc2)c1[nH]nc(n1)-c1cccnc1
InChI:   InChI=1/C15H9N5O2/c21-13-10-5-1-2-6-11(10)14(22)20(13)15-17-12(18-19-15)9-4-3-7-16-8-9/h1-8H,(H,17,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.3344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.27 g/mol  logS: -4.38635  SlogP: 1.6673  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.83923e-07  Sterimol/B1: 2.09808  Sterimol/B2: 2.1017  Sterimol/B3: 2.93576
  Sterimol/B4: 5.60676  Sterimol/L: 16.8926 
 
 Surface and Volume Properties
  Accessible surface: 498.176  Positive charged surface: 298.228  Negative charged surface: 199.948  Volume: 255.375
  Hydrophobic surface: 332.854  Hydrophilic surface: 165.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.