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PUBCHEM-ZINC00044915

 MMsINC code: MMs02629507
Type: Neutral
Formula: C20H15N3O
SMILES:   Oc1ccccc1-c1nc(nn1-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C20H15N3O/c24-18-14-8-7-13-17(18)20-21-19(15-9-3-1-4-10-15)22-23(20)16-11-5-2-6-12-16/h1-14,24H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.36 g/mol  logS: -6.71062  SlogP: 4.3069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577302  Sterimol/B1: 3.36626  Sterimol/B2: 3.54006  Sterimol/B3: 5.81362
  Sterimol/B4: 6.11212  Sterimol/L: 14.6477 
 
 Surface and Volume Properties
  Accessible surface: 560.775  Positive charged surface: 313.125  Negative charged surface: 247.65  Volume: 305.875
  Hydrophobic surface: 499.069  Hydrophilic surface: 61.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.