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ENAMINE-ZINC03210838

 MMsINC code: MMs01307515
Type: Neutral
Formula: C19H16N4O2
SMILES:   O1C=C(/C(=N/N)/c2c1cc(cc2O)C)c1cn(nc1)-c1ccccc1
InChI:   InChI=1/C19H16N4O2/c1-12-7-16(24)18-17(8-12)25-11-15(19(18)22-20)13-9-21-23(10-13)14-5-3-2-4-6-14/h2-11,24H,20H2,1H3/b22-19-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.363 g/mol  logS: -4.70585  SlogP: 2.98262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456548  Sterimol/B1: 2.98098  Sterimol/B2: 3.65874  Sterimol/B3: 3.82196
  Sterimol/B4: 5.9098  Sterimol/L: 18.6397 
 
 Surface and Volume Properties
  Accessible surface: 584.557  Positive charged surface: 345.557  Negative charged surface: 239  Volume: 313.5
  Hydrophobic surface: 458.457  Hydrophilic surface: 126.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.