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NCID-ZINC01583497

 MMsINC code: MMs02240367
Type: Neutral
Formula: C16H8N4O2
SMILES:   O=C1NC(=O)Nc2nc3-c4c5c(-c3nc12)cccc5ccc4
InChI:   InChI=1/C16H8N4O2/c21-15-13-14(19-16(22)20-15)18-12-9-6-2-4-7-3-1-5-8(10(7)9)11(12)17-13/h1-6H,(H2,18,19,20,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.7569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.266 g/mol  logS: -4.90854  SlogP: 2.5525  Reactive groups: 0
 
 Topological Properties
  Globularity: 5.2298e-06  Sterimol/B1: 2.09741  Sterimol/B2: 2.10972  Sterimol/B3: 2.44026
  Sterimol/B4: 7.21385  Sterimol/L: 14.2543 
 
 Surface and Volume Properties
  Accessible surface: 470.738  Positive charged surface: 243.395  Negative charged surface: 204.31  Volume: 243.125
  Hydrophobic surface: 250.901  Hydrophilic surface: 219.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.