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PUBCHEM-ZINC02756286

 MMsINC code: MMs02917665
Type: Neutral
Formula: C19H16N4O4
SMILES:   O1c2cc(ccc2OC1)C(=O)N\N=C\c1cn[nH]c1-c1ccc(OC)cc1
InChI:   InChI=1/C19H16N4O4/c1-25-15-5-2-12(3-6-15)18-14(9-20-22-18)10-21-23-19(24)13-4-7-16-17(8-13)27-11-26-16/h2-10H,11H2,1H3,(H,20,22)(H,23,24)/b21-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.361 g/mol  logS: -4.37485  SlogP: 2.5779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0298614  Sterimol/B1: 2.51028  Sterimol/B2: 2.51346  Sterimol/B3: 3.86105
  Sterimol/B4: 10.2189  Sterimol/L: 16.7289 
 
 Surface and Volume Properties
  Accessible surface: 595.32  Positive charged surface: 403.836  Negative charged surface: 191.484  Volume: 330
  Hydrophobic surface: 419.999  Hydrophilic surface: 175.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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.