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NCID-ZINC01661785

 MMsINC code: MMs02298733
Type: Neutral
Formula: C20H19N3O3
SMILES:   O=C/1Nc2c(cccc2)\C\1=C/1\Nc2c(cccc2)\C\1=N/OCC(O)(C)C
InChI:   InChI=1/C20H19N3O3/c1-20(2,25)11-26-23-17-13-8-4-6-10-15(13)21-18(17)16-12-7-3-5-9-14(12)22-19(16)24/h3-10,21,25H,11H2,1-2H3,(H,22,24)/b18-16+,23-17+

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Potential Energy
Epot(MMFF94)=131.119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.39 g/mol  logS: -5.01431  SlogP: 2.9671  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243481  Sterimol/B1: 2.61475  Sterimol/B2: 3.42959  Sterimol/B3: 3.4906
  Sterimol/B4: 9.75125  Sterimol/L: 16.7821 
 
 Surface and Volume Properties
  Accessible surface: 596.752  Positive charged surface: 370.503  Negative charged surface: 226.249  Volume: 331.375
  Hydrophobic surface: 435.454  Hydrophilic surface: 161.298
 
 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.