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PUBCHEM-ZINC01557658

 MMsINC code: MMs02814425
Type: Neutral
Formula: C19H16N4O2
SMILES:   O(Cc1ccccc1)C1=NNC(=O)c2n(cnc12)Cc1ccccc1
InChI:   InChI=1/C19H16N4O2/c24-18-17-16(20-13-23(17)11-14-7-3-1-4-8-14)19(22-21-18)25-12-15-9-5-2-6-10-15/h1-10,13H,11-12H2,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.0024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.363 g/mol  logS: -4.60814  SlogP: 3.086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0874311  Sterimol/B1: 2.33548  Sterimol/B2: 3.35057  Sterimol/B3: 5.73999
  Sterimol/B4: 5.89018  Sterimol/L: 17.3018 
 
 Surface and Volume Properties
  Accessible surface: 586.843  Positive charged surface: 351.935  Negative charged surface: 234.909  Volume: 314.875
  Hydrophobic surface: 458.397  Hydrophilic surface: 128.446
 
 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.