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PUBCHEM-ZINC05933766

 MMsINC code: MMs03451662
Type: Neutral
Formula: C18H16N6O
SMILES:   O=C1Nc2c(nccc2Cn2nccc2)N(c2ncccc12)C1CC1
InChI:   InChI=1/C18H16N6O/c25-18-14-3-1-7-19-16(14)24(13-4-5-13)17-15(22-18)12(6-9-20-17)11-23-10-2-8-21-23/h1-3,6-10,13H,4-5,11H2,(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.367 g/mol  logS: -2.21721  SlogP: 2.854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187554  Sterimol/B1: 2.62221  Sterimol/B2: 4.05365  Sterimol/B3: 5.1
  Sterimol/B4: 7.723  Sterimol/L: 14.8613 
 
 Surface and Volume Properties
  Accessible surface: 560.405  Positive charged surface: 379.553  Negative charged surface: 180.852  Volume: 311.25
  Hydrophobic surface: 429.737  Hydrophilic surface: 130.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.