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AURORAFEINCHEMIE-ZINC06740867

 MMsINC code: MMs00480663
Type: Neutral
Formula: C13H10N4O2
SMILES:   O1c2cc(ccc2OC1)-c1nc2n(C=CC=N2)c1N
InChI:   InChI=1/C13H10N4O2/c14-12-11(16-13-15-4-1-5-17(12)13)8-2-3-9-10(6-8)19-7-18-9/h1-6H,7,14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.8498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.249 g/mol  logS: -3.44552  SlogP: 2.0476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0230773  Sterimol/B1: 2.83079  Sterimol/B2: 2.9702  Sterimol/B3: 3.62883
  Sterimol/B4: 4.2498  Sterimol/L: 15.2312 
 
 Surface and Volume Properties
  Accessible surface: 453.504  Positive charged surface: 284.554  Negative charged surface: 168.95  Volume: 226.25
  Hydrophobic surface: 281.026  Hydrophilic surface: 172.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.