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PHARMEK-ZINC00369183

 MMsINC code: MMs02617751
Type: Neutral
Formula: C11H11N3O
SMILES:   Oc1ccccc1\C=N\c1c[nH]nc1C
InChI:   InChI=1/C11H11N3O/c1-8-10(7-13-14-8)12-6-9-4-2-3-5-11(9)15/h2-7,15H,1H3,(H,13,14)/b12-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.1797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.229 g/mol  logS: -1.6971  SlogP: 2.17432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00916154  Sterimol/B1: 1.969  Sterimol/B2: 2.19072  Sterimol/B3: 2.5212
  Sterimol/B4: 6.00489  Sterimol/L: 12.9791 
 
 Surface and Volume Properties
  Accessible surface: 411.151  Positive charged surface: 254.898  Negative charged surface: 156.252  Volume: 196.25
  Hydrophobic surface: 278.353  Hydrophilic surface: 132.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.