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MAYBRIDGE-ZINC03120137

 MMsINC code: MMs02160545
Type: Neutral
Formula: C19H16N4O2
SMILES:   O=C/1Nc2c(cccc2)\C\1=N/CCC\N=C\1/c2c(NC/1=O)cccc2
InChI:   InChI=1/C19H16N4O2/c24-18-16(12-6-1-3-8-14(12)22-18)20-10-5-11-21-17-13-7-2-4-9-15(13)23-19(17)25/h1-4,6-9H,5,10-11H2,(H,20,22,24)(H,21,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.363 g/mol  logS: -4.88221  SlogP: 2.2593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323466  Sterimol/B1: 2.7715  Sterimol/B2: 3.71354  Sterimol/B3: 4.081
  Sterimol/B4: 5.64558  Sterimol/L: 19.0782 
 
 Surface and Volume Properties
  Accessible surface: 592.574  Positive charged surface: 353.65  Negative charged surface: 238.924  Volume: 311.375
  Hydrophobic surface: 408.535  Hydrophilic surface: 184.039
 
 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.