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NCID-ZINC06041252

 MMsINC code: MMs02519456
Type: Neutral
Formula: C19H17N3O3
SMILES:   O=C/1Nc2c(cccc2)\C\1=C\1/Nc2c(cccc2)/C/1=N\OCCCO
InChI:   InChI=1/C19H17N3O3/c23-10-5-11-25-22-17-13-7-2-4-9-15(13)20-18(17)16-12-6-1-3-8-14(12)21-19(16)24/h1-4,6-9,20,23H,5,10-11H2,(H,21,24)/b18-16-,22-17-

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Potential Energy
Epot(MMFF94)=137.884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.363 g/mol  logS: -4.56166  SlogP: 2.5786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0899816  Sterimol/B1: 2.27901  Sterimol/B2: 4.44769  Sterimol/B3: 5.71561
  Sterimol/B4: 5.84391  Sterimol/L: 15.6544 
 
 Surface and Volume Properties
  Accessible surface: 566.801  Positive charged surface: 374.582  Negative charged surface: 192.219  Volume: 313.25
  Hydrophobic surface: 404.954  Hydrophilic surface: 161.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.