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CHEMBRIDGE-ZINC04981781

 MMsINC code: MMs00818759
Type: Neutral
Formula: C18H21N3O4
SMILES:   O1C(C)C(O)C(O)C(O)C1Nc1ccc(N=Nc2ccccc2)cc1
InChI:   InChI=1/C18H21N3O4/c1-11-15(22)16(23)17(24)18(25-11)19-12-7-9-14(10-8-12)21-20-13-5-3-2-4-6-13/h2-11,15-19,22-24H,1H3/b21-20-/t11-,15+,16+,17+,18-/m1/s1

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Potential Energy
Epot(MMFF94)=191.396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.383 g/mol  logS: -2.96594  SlogP: 2.3414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607641  Sterimol/B1: 2.42961  Sterimol/B2: 2.47469  Sterimol/B3: 4.27998
  Sterimol/B4: 6.55563  Sterimol/L: 16.1929 
 
 Surface and Volume Properties
  Accessible surface: 574.427  Positive charged surface: 353.135  Negative charged surface: 221.292  Volume: 316.875
  Hydrophobic surface: 428.604  Hydrophilic surface: 145.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.