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PUBCHEM-ZINC00387681

 MMsINC code: MMs02670852
Type: Neutral
Formula: C20H17N5
SMILES:   n1n(nc(c1-c1cc(N)ccc1)-c1cc(N)ccc1)-c1ccccc1
InChI:   InChI=1/C20H17N5/c21-16-8-4-6-14(12-16)19-20(15-7-5-9-17(22)13-15)24-25(23-19)18-10-2-1-3-11-18/h1-13H,21-22H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.391 g/mol  logS: -5.29117  SlogP: 3.7657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364234  Sterimol/B1: 3.13839  Sterimol/B2: 3.14135  Sterimol/B3: 6.97229
  Sterimol/B4: 6.97434  Sterimol/L: 14.542 
 
 Surface and Volume Properties
  Accessible surface: 591.461  Positive charged surface: 347.986  Negative charged surface: 243.475  Volume: 319.75
  Hydrophobic surface: 441.288  Hydrophilic surface: 150.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.