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PUBCHEM-ZINC05729783

MMsINC code: MMs03361939

Type: Neutral
Formula: C16H14N4O2
SMILES:   O(C)c1ccc(cc1)C(=O)N=Nc1[nH]c(N)c2c1cccc2
InChI:   InChI=1/C16H14N4O2/c1-22-11-8-6-10(7-9-11)16(21)20-19-15-13-5-3-2-4-12(13)14(17)18-15/h2-9,18H,17H2,1H3/b20-19+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=105.063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.314 g/mol  logS: -4.32391  SlogP: 3.6828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00214442  Sterimol/B1: 2.37505  Sterimol/B2: 2.37505  Sterimol/B3: 3.5062
  Sterimol/B4: 6.15444  Sterimol/L: 18.0868 
 
 Surface and Volume Properties
  Accessible surface: 542.908  Positive charged surface: 306.647  Negative charged surface: 224.778  Volume: 277
  Hydrophobic surface: 416.764  Hydrophilic surface: 126.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.