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ASINEX-ZINC04853170

 MMsINC code: MMs00382804
Type: Neutral
Formula: C15H13N5O
SMILES:   O(CC)c1ccccc1\C=C(/C#N)\c1n[nH]c(N)c1C#N
InChI:   InChI=1/C15H13N5O/c1-2-21-13-6-4-3-5-10(13)7-11(8-16)14-12(9-17)15(18)20-19-14/h3-7H,2H2,1H3,(H3,18,19,20)/b11-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.8578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.303 g/mol  logS: -3.36874  SlogP: 2.32647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321593  Sterimol/B1: 1.969  Sterimol/B2: 2.96229  Sterimol/B3: 3.16842
  Sterimol/B4: 8.69152  Sterimol/L: 14.2152 
 
 Surface and Volume Properties
  Accessible surface: 529.306  Positive charged surface: 317.155  Negative charged surface: 212.151  Volume: 267.625
  Hydrophobic surface: 281.073  Hydrophilic surface: 248.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.