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PUBCHEM-ZINC05332339

 MMsINC code: MMs03242299
Type: Neutral
Formula: C17H16N4O
SMILES:   O1Cc2c3N(CCC(n4nnc5c4cccc5)c3ccc2)C1
InChI:   InChI=1/C17H16N4O/c1-2-7-16-14(6-1)18-19-21(16)15-8-9-20-11-22-10-12-4-3-5-13(15)17(12)20/h1-7,15H,8-11H2/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.3 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.342 g/mol  logS: -3.06713  SlogP: 3.0804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0990948  Sterimol/B1: 3.59212  Sterimol/B2: 4.08171  Sterimol/B3: 4.83785
  Sterimol/B4: 4.98448  Sterimol/L: 14.495 
 
 Surface and Volume Properties
  Accessible surface: 500.36  Positive charged surface: 310.493  Negative charged surface: 189.867  Volume: 277.75
  Hydrophobic surface: 399.603  Hydrophilic surface: 100.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.