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PUBCHEM-ZINC05127271

MMsINC code: MMs03206132

Type: Neutral
Formula: C17H16N4O
SMILES:   OC(c1ccccc1)(c1nccn1C=C)c1nccn1C=C
InChI:   InChI=1/C17H16N4O/c1-3-20-12-10-18-15(20)17(22,14-8-6-5-7-9-14)16-19-11-13-21(16)4-2/h3-13,22H,1-2H2

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=87.8202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.342 g/mol  logS: -1.87776  SlogP: 2.8763  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214285  Sterimol/B1: 2.32142  Sterimol/B2: 2.73766  Sterimol/B3: 4.88322
  Sterimol/B4: 8.40263  Sterimol/L: 12.4815 
 
 Surface and Volume Properties
  Accessible surface: 515.33  Positive charged surface: 307.81  Negative charged surface: 207.52  Volume: 289.125
  Hydrophobic surface: 373.099  Hydrophilic surface: 142.231
 
 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.