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PUBCHEM-ZINC00389023

 MMsINC code: MMs02671259
Type: Neutral
Formula: C19H16N4O2
SMILES:   Oc1cc(O)ccc1-c1n[nH]c(C)c1-c1cn(nc1)-c1ccccc1
InChI:   InChI=1/C19H16N4O2/c1-12-18(13-10-20-23(11-13)14-5-3-2-4-6-14)19(22-21-12)16-8-7-15(24)9-17(16)25/h2-11,24-25H,1H3,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.8591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.363 g/mol  logS: -4.38588  SlogP: 3.64902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0856522  Sterimol/B1: 2.42101  Sterimol/B2: 3.60758  Sterimol/B3: 3.89696
  Sterimol/B4: 10.1286  Sterimol/L: 15.2202 
 
 Surface and Volume Properties
  Accessible surface: 580.587  Positive charged surface: 343.751  Negative charged surface: 234.855  Volume: 311
  Hydrophobic surface: 407.03  Hydrophilic surface: 173.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.