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ASINEX-ZINC00801212

 MMsINC code: MMs00170255
Type: Neutral
Formula: C19H13N5O2
SMILES:   o1cccc1C(=O)Nc1cc2nc([nH]c2cc1)-c1cc2nc[nH]c2cc1
InChI:   InChI=1/C19H13N5O2/c25-19(17-2-1-7-26-17)22-12-4-6-14-16(9-12)24-18(23-14)11-3-5-13-15(8-11)21-10-20-13/h1-10H,(H,20,21)(H,22,25)(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.3709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.346 g/mol  logS: -6.6315  SlogP: 3.9515  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00547789  Sterimol/B1: 2.51072  Sterimol/B2: 2.77645  Sterimol/B3: 2.868
  Sterimol/B4: 7.32374  Sterimol/L: 19.6601 
 
 Surface and Volume Properties
  Accessible surface: 591.432  Positive charged surface: 342.226  Negative charged surface: 249.207  Volume: 310.125
  Hydrophobic surface: 449.24  Hydrophilic surface: 142.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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.