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ENAMINE-ZINC03045115

 MMsINC code: MMs01289210
Type: Neutral
Formula: C21H15N3O2
SMILES:   o1c(nnc1-c1ccccc1)-c1ccc(\N=C\c2ccccc2O)cc1
InChI:   InChI=1/C21H15N3O2/c25-19-9-5-4-8-17(19)14-22-18-12-10-16(11-13-18)21-24-23-20(26-21)15-6-2-1-3-7-15/h1-14,25H/b22-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.9274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.37 g/mol  logS: -7.60036  SlogP: 4.8598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0088934  Sterimol/B1: 2.70431  Sterimol/B2: 2.98162  Sterimol/B3: 3.23183
  Sterimol/B4: 5.81404  Sterimol/L: 21.2536 
 
 Surface and Volume Properties
  Accessible surface: 623.031  Positive charged surface: 337.832  Negative charged surface: 285.2  Volume: 327.75
  Hydrophobic surface: 506.57  Hydrophilic surface: 116.461
 
 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.