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PUBCHEM-ZINC06530219

 MMsINC code: MMs03785619
Type: Neutral
Formula: C16H11N3O4
SMILES:   O1NC(=C(N=Nc2ccccc2C(O)=O)C1=O)c1ccccc1
InChI:   InChI=1/C16H11N3O4/c20-15(21)11-8-4-5-9-12(11)17-18-14-13(19-23-16(14)22)10-6-2-1-3-7-10/h1-9,19H,(H,20,21)/b18-17+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.281 g/mol  logS: -4.08234  SlogP: 2.8987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00082468  Sterimol/B1: 2.16273  Sterimol/B2: 2.2424  Sterimol/B3: 3.06543
  Sterimol/B4: 7.3622  Sterimol/L: 14.9594 
 
 Surface and Volume Properties
  Accessible surface: 509.463  Positive charged surface: 267.537  Negative charged surface: 241.926  Volume: 271.625
  Hydrophobic surface: 356.616  Hydrophilic surface: 152.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03785620
PUBCHEM-ZINC06530219