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PUBCHEM-ZINC00499148

 MMsINC code: MMs02693778
Type: Neutral
Formula: C11H11N3O
SMILES:   O=C(n1nc(cc1)C)Nc1ccccc1
InChI:   InChI=1/C11H11N3O/c1-9-7-8-14(13-9)11(15)12-10-5-3-2-4-6-10/h2-8H,1H3,(H,12,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.1004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.229 g/mol  logS: -2.08071  SlogP: 2.27172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0176469  Sterimol/B1: 2.28075  Sterimol/B2: 2.57282  Sterimol/B3: 2.78097
  Sterimol/B4: 5.31977  Sterimol/L: 14.3231 
 
 Surface and Volume Properties
  Accessible surface: 418.824  Positive charged surface: 236.116  Negative charged surface: 182.707  Volume: 196.875
  Hydrophobic surface: 339.027  Hydrophilic surface: 79.797
 
 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.