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NCID-ZINC01661787

 MMsINC code: MMs02298734
Type: Neutral
Formula: C19H15N3O4
SMILES:   O=C/1Nc2c(cccc2)\C\1=C\1/Nc2c(cccc2)/C/1=N\OC(OCC)=O
InChI:   InChI=1/C19H15N3O4/c1-2-25-19(24)26-22-16-12-8-4-6-10-14(12)20-17(16)15-11-7-3-5-9-13(11)21-18(15)23/h3-10,20H,2H2,1H3,(H,21,23)/b17-15-,22-16+

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Potential Energy
Epot(MMFF94)=153.717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.346 g/mol  logS: -5.26224  SlogP: 3.3527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0146418  Sterimol/B1: 2.44054  Sterimol/B2: 2.76625  Sterimol/B3: 6.23187
  Sterimol/B4: 8.57131  Sterimol/L: 15.0103 
 
 Surface and Volume Properties
  Accessible surface: 584.618  Positive charged surface: 366.897  Negative charged surface: 217.721  Volume: 314
  Hydrophobic surface: 422.989  Hydrophilic surface: 161.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.