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CHEMBRIDGE-ZINC04955432

 MMsINC code: MMs00814996
Type: Neutral
Formula: C11H12N4O
SMILES:   o1nc(C)c(n1)/C(=N\Nc1ccccc1)/C
InChI:   InChI=1/C11H12N4O/c1-8(11-9(2)14-16-15-11)12-13-10-6-4-3-5-7-10/h3-7,13H,1-2H3/b12-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.3871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.244 g/mol  logS: -2.41855  SlogP: 2.21412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0128201  Sterimol/B1: 2.09756  Sterimol/B2: 2.40429  Sterimol/B3: 2.51392
  Sterimol/B4: 6.68044  Sterimol/L: 13.5727 
 
 Surface and Volume Properties
  Accessible surface: 428.357  Positive charged surface: 247.813  Negative charged surface: 180.545  Volume: 208.5
  Hydrophobic surface: 320.207  Hydrophilic surface: 108.15
 
 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.