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PUBCHEM-ZINC06116894

 MMsINC code: MMs03545877
Type: Neutral
Formula: C16H13N3O
SMILES:   Oc1cc(ccc1)-c1nc-2n(n1)CCc1c-2cccc1
InChI:   InChI=1/C16H13N3O/c20-13-6-3-5-12(10-13)15-17-16-14-7-2-1-4-11(14)8-9-19(16)18-15/h1-7,10,20H,8-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.6909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.3 g/mol  logS: -5.07063  SlogP: 3.14017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0118567  Sterimol/B1: 2.92547  Sterimol/B2: 2.93638  Sterimol/B3: 3.41013
  Sterimol/B4: 6.32912  Sterimol/L: 15.2865 
 
 Surface and Volume Properties
  Accessible surface: 495.306  Positive charged surface: 304.262  Negative charged surface: 191.044  Volume: 253.125
  Hydrophobic surface: 413.096  Hydrophilic surface: 82.21
 
 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.