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PUBCHEM-ZINC00406759

 MMsINC code: MMs02677381
Type: Neutral
Formula: C17H13N3O
SMILES:   Oc1ccc2c(cccc2)c1Cn1nnc2c1cccc2
InChI:   InChI=1/C17H13N3O/c21-17-10-9-12-5-1-2-6-13(12)14(17)11-20-16-8-4-3-7-15(16)18-19-20/h1-10,21H,11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.6305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.311 g/mol  logS: -4.3345  SlogP: 3.6048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11155  Sterimol/B1: 2.65516  Sterimol/B2: 3.24081  Sterimol/B3: 4.28468
  Sterimol/B4: 6.2068  Sterimol/L: 14.0317 
 
 Surface and Volume Properties
  Accessible surface: 478.776  Positive charged surface: 244.86  Negative charged surface: 223.702  Volume: 261.75
  Hydrophobic surface: 387.156  Hydrophilic surface: 91.62
 
 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.