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ASINEX-ZINC00183763

 MMsINC code: MMs00087153
Type: Neutral
Formula: C14H13N5O2
SMILES:   O1c2n[nH]c(c2C(C(C#N)=C1N)c1cccnc1)COC
InChI:   InChI=1/C14H13N5O2/c1-20-7-10-12-11(8-3-2-4-17-6-8)9(5-15)13(16)21-14(12)19-18-10/h2-4,6,11H,7,16H2,1H3,(H,18,19)/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.5038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.291 g/mol  logS: -2.04573  SlogP: 1.43568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17149  Sterimol/B1: 3.91083  Sterimol/B2: 4.23701  Sterimol/B3: 4.35965
  Sterimol/B4: 6.53185  Sterimol/L: 13.2431 
 
 Surface and Volume Properties
  Accessible surface: 488.421  Positive charged surface: 339.899  Negative charged surface: 148.522  Volume: 258.375
  Hydrophobic surface: 270.414  Hydrophilic surface: 218.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.