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AURORAFEINCHEMIE-ZINC06740866

 MMsINC code: MMs00480662
Type: Neutral
Formula: C14H11N3O2
SMILES:   O1c2cc(ccc2OC1)-c1nc2n(C=CC=C2)c1N
InChI:   InChI=1/C14H11N3O2/c15-14-13(16-12-3-1-2-6-17(12)14)9-4-5-10-11(7-9)19-8-18-10/h1-7H,8,15H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.0105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.261 g/mol  logS: -2.99814  SlogP: 2.3585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0235618  Sterimol/B1: 2.72126  Sterimol/B2: 3.04474  Sterimol/B3: 3.14024
  Sterimol/B4: 5.45449  Sterimol/L: 15.1823 
 
 Surface and Volume Properties
  Accessible surface: 461.707  Positive charged surface: 272.249  Negative charged surface: 189.457  Volume: 230.875
  Hydrophobic surface: 349.636  Hydrophilic surface: 112.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.