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ASINEX-ZINC00548332

 MMsINC code: MMs00138992
Type: Neutral
Formula: C19H17N5O
SMILES:   O1c2n[nH]c(c2C(C(C#N)=C1N)c1c2c(ncc1)cccc2)CCC
InChI:   InChI=1/C19H17N5O/c1-2-5-15-17-16(13(10-20)18(21)25-19(17)24-23-15)12-8-9-22-14-7-4-3-6-11(12)14/h3-4,6-9,16H,2,5,21H2,1H3,(H,23,24)/t16-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.7608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.379 g/mol  logS: -4.65367  SlogP: 3.12855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.246285  Sterimol/B1: 3.50502  Sterimol/B2: 4.07399  Sterimol/B3: 5.15361
  Sterimol/B4: 7.33045  Sterimol/L: 12.925 
 
 Surface and Volume Properties
  Accessible surface: 521.7  Positive charged surface: 331.604  Negative charged surface: 189.248  Volume: 312.625
  Hydrophobic surface: 294.253  Hydrophilic surface: 227.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.