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ASINEX-ZINC00419589

 MMsINC code: MMs00132808
Type: Neutral
Formula: C15H14N4
SMILES:   n1n(nnc1-c1ccc(cc1)C)Cc1ccccc1
InChI:   InChI=1/C15H14N4/c1-12-7-9-14(10-8-12)15-16-18-19(17-15)11-13-5-3-2-4-6-13/h2-10H,11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.2306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.305 g/mol  logS: -4.15695  SlogP: 2.96322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674439  Sterimol/B1: 3.06652  Sterimol/B2: 3.67557  Sterimol/B3: 4.25685
  Sterimol/B4: 5.08075  Sterimol/L: 15.3895 
 
 Surface and Volume Properties
  Accessible surface: 507.053  Positive charged surface: 280.347  Negative charged surface: 226.706  Volume: 252
  Hydrophobic surface: 436.155  Hydrophilic surface: 70.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.