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ASINEX-ZINC04853173

 MMsINC code: MMs00382806
Type: Neutral
Formula: C16H15N5O2
SMILES:   O(CC)c1ccc(cc1OC)\C=C(/C#N)\c1n[nH]c(N)c1C#N
InChI:   InChI=1/C16H15N5O2/c1-3-23-13-5-4-10(7-14(13)22-2)6-11(8-17)15-12(9-18)16(19)21-20-15/h4-7H,3H2,1-2H3,(H3,19,20,21)/b11-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.329 g/mol  logS: -3.41912  SlogP: 2.33507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0213382  Sterimol/B1: 2.57865  Sterimol/B2: 3.23996  Sterimol/B3: 3.40229
  Sterimol/B4: 7.55422  Sterimol/L: 17.3261 
 
 Surface and Volume Properties
  Accessible surface: 564.074  Positive charged surface: 370.319  Negative charged surface: 193.755  Volume: 292.625
  Hydrophobic surface: 306.764  Hydrophilic surface: 257.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.