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MAYBRIDGE-ZINC04284825

 MMsINC code: MMs02162890
Type: Neutral
Formula: C13H11N3O
SMILES:   O=C1Nc2n(nc(c2)-c2ccccc2)C(=C1)C
InChI:   InChI=1/C13H11N3O/c1-9-7-13(17)14-12-8-11(15-16(9)12)10-5-3-2-4-6-10/h2-8H,1H3,(H,14,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.1233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.251 g/mol  logS: -3.35103  SlogP: 2.363  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00519287  Sterimol/B1: 1.969  Sterimol/B2: 2.37279  Sterimol/B3: 2.3773
  Sterimol/B4: 6.50735  Sterimol/L: 13.873 
 
 Surface and Volume Properties
  Accessible surface: 435.404  Positive charged surface: 224.514  Negative charged surface: 210.89  Volume: 215.125
  Hydrophobic surface: 342.307  Hydrophilic surface: 93.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.